REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1gyq_1_A DATA FIRST_RESID 1 DATA SEQUENCE APIKVGINGF GRIGRMVFQA ICDQGLIGTE IDVVAVVDMS TNAEYFAYQM DATA SEQUENCE KHDTVHGRPK YTVEAVKSSP SVETADVLVV NGHRIKCVKA QRNPADLPWG DATA SEQUENCE KLGVDYVIES TGLFTDKLKA EGHIKGGAKK VVISAPASGG AKTIVMGVNQ DATA SEQUENCE HEYSPASHHV VSNASCTTNC LAPIVHVLTK ENFGIETGLM TTIHSYTATQ DATA SEQUENCE KTVDGVSLKD WRGGRAAAVN IIPSTTGAAK AVGMVIPSTK GKLTGMSFRV DATA SEQUENCE PTPDVSVVDL TFRATRDTSI QEIDKAIKKA AQTYMKGILG FTDEELVSAD DATA SEQUENCE FINDNRSSVY DSKATLQNNL PGEKRFFKVV SWYDNEWAYS HRVVDLVRYM DATA SEQUENCE AAKDAASS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.577 177.584 -0.012 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 P HA 0.349 nan 4.420 nan 0.000 0.267 2 P C -0.334 176.966 177.300 -0.001 0.000 1.209 2 P CA 0.133 63.228 63.100 -0.009 0.000 0.763 2 P CB 0.352 32.062 31.700 0.016 0.000 0.816 3 I N 3.941 124.487 120.570 -0.039 0.000 2.379 3 I HA 0.060 4.229 4.170 -0.000 0.000 0.290 3 I C 0.785 176.909 176.117 0.011 0.000 1.063 3 I CA -0.505 60.769 61.300 -0.043 0.000 1.351 3 I CB 0.320 38.192 38.000 -0.213 0.000 1.410 3 I HN 0.061 nan 8.210 nan 0.000 0.505 4 K N 7.379 127.845 120.400 0.110 0.000 2.315 4 K HA 0.295 4.614 4.320 -0.000 0.000 0.291 4 K C -0.335 176.318 176.600 0.089 0.000 1.074 4 K CA -0.135 56.203 56.287 0.085 0.000 0.936 4 K CB 0.683 33.224 32.500 0.068 0.000 1.049 4 K HN 0.515 nan 8.250 nan 0.000 0.471 5 V N -0.910 119.009 119.914 0.009 0.000 3.001 5 V HA 0.985 5.105 4.120 -0.000 0.000 0.314 5 V C 0.099 176.128 176.094 -0.108 0.000 1.099 5 V CA -1.053 61.214 62.300 -0.055 0.000 0.989 5 V CB 2.237 34.025 31.823 -0.058 0.000 1.040 5 V HN 0.643 nan 8.190 nan 0.000 0.434 6 G N 2.302 110.960 108.800 -0.238 0.000 2.731 6 G HA2 0.648 4.608 3.960 -0.000 0.000 0.298 6 G HA3 0.648 4.608 3.960 -0.000 0.000 0.298 6 G C -1.242 173.537 174.900 -0.202 0.000 1.424 6 G CA -0.719 44.237 45.100 -0.239 0.000 1.029 6 G HN 0.749 nan 8.290 nan 0.000 0.518 7 I N 1.910 122.478 120.570 -0.005 0.000 2.312 7 I HA 0.255 4.425 4.170 -0.000 0.000 0.290 7 I C 0.002 176.242 176.117 0.204 0.000 1.008 7 I CA -0.661 60.695 61.300 0.094 0.000 1.226 7 I CB 1.304 39.428 38.000 0.207 0.000 1.371 7 I HN 0.526 nan 8.210 nan 0.000 0.468 8 N N 5.909 124.750 118.700 0.235 0.000 2.469 8 N HA 0.376 5.116 4.740 -0.000 0.000 0.239 8 N C 0.116 175.835 175.510 0.347 0.000 1.053 8 N CA 0.047 53.319 53.050 0.370 0.000 0.937 8 N CB 0.693 39.479 38.487 0.499 0.000 1.163 8 N HN 0.990 nan 8.380 nan 0.000 0.509 9 G N 3.532 112.543 108.800 0.352 0.000 2.662 9 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.558 9 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.558 9 G C -0.872 174.253 174.900 0.376 0.000 1.081 9 G CA -0.818 44.480 45.100 0.330 0.000 1.261 9 G HN 0.559 nan 8.290 nan 0.000 0.559 10 F N 3.515 123.598 119.950 0.221 0.000 2.606 10 F HA 0.549 5.076 4.527 -0.000 0.000 0.347 10 F C 1.071 176.974 175.800 0.171 0.000 1.207 10 F CA 0.143 58.271 58.000 0.213 0.000 1.306 10 F CB -0.102 39.084 39.000 0.309 0.000 1.657 10 F HN 0.519 nan 8.300 nan 0.000 0.606 11 G N 2.073 110.923 108.800 0.083 0.000 3.365 11 G HA2 0.131 4.090 3.960 -0.000 0.000 0.185 11 G HA3 0.131 4.090 3.960 -0.000 0.000 0.185 11 G C 1.140 176.015 174.900 -0.041 0.000 1.565 11 G CA -0.251 44.859 45.100 0.017 0.000 0.984 11 G HN 0.160 nan 8.290 nan 0.000 0.604 12 R N -0.343 120.174 120.500 0.028 0.000 2.061 12 R HA 0.081 4.421 4.340 -0.000 0.000 0.230 12 R C 2.466 178.797 176.300 0.052 0.000 1.140 12 R CA 0.685 56.815 56.100 0.050 0.000 0.940 12 R CB -1.094 29.264 30.300 0.097 0.000 0.839 12 R HN 0.363 nan 8.270 nan 0.000 0.429 13 I N 0.220 120.839 120.570 0.081 0.000 2.394 13 I HA -0.090 4.080 4.170 -0.000 0.000 0.251 13 I C 2.252 178.426 176.117 0.096 0.000 1.136 13 I CA 1.368 62.736 61.300 0.113 0.000 1.425 13 I CB -1.625 36.466 38.000 0.152 0.000 1.079 13 I HN 0.220 nan 8.210 nan 0.000 0.425 14 G N 0.796 109.649 108.800 0.089 0.000 2.408 14 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 14 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 14 G C 1.859 176.769 174.900 0.016 0.000 1.150 14 G CA 0.135 45.326 45.100 0.152 0.000 0.776 14 G HN 0.326 nan 8.290 nan 0.000 0.542 15 R N -0.723 119.608 120.500 -0.281 0.000 2.200 15 R HA 0.201 4.541 4.340 -0.000 0.000 0.208 15 R C 2.194 178.490 176.300 -0.007 0.000 1.033 15 R CA 0.378 56.260 56.100 -0.364 0.000 1.000 15 R CB -0.076 29.919 30.300 -0.509 0.000 0.906 15 R HN 0.275 nan 8.270 nan 0.000 0.462 16 M N -0.163 119.424 119.600 -0.022 0.000 2.435 16 M HA 0.007 4.487 4.480 -0.000 0.000 0.265 16 M C 2.130 178.345 176.300 -0.141 0.000 1.104 16 M CA 0.843 56.092 55.300 -0.085 0.000 1.140 16 M CB -0.189 32.372 32.600 -0.066 0.000 1.372 16 M HN -0.092 nan 8.290 nan 0.000 0.456 17 V N 0.013 119.903 119.914 -0.040 0.000 2.358 17 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 17 V C 2.211 178.270 176.094 -0.058 0.000 1.047 17 V CA 1.527 63.780 62.300 -0.078 0.000 1.035 17 V CB -0.784 31.049 31.823 0.016 0.000 0.658 17 V HN 0.272 nan 8.190 nan 0.000 0.452 18 F N 0.653 120.601 119.950 -0.003 0.000 2.134 18 F HA -0.217 4.310 4.527 -0.000 0.000 0.299 18 F C 2.557 178.355 175.800 -0.004 0.000 1.097 18 F CA 2.275 60.301 58.000 0.042 0.000 1.264 18 F CB -0.203 38.962 39.000 0.275 0.000 1.001 18 F HN 0.103 nan 8.300 nan 0.000 0.479 19 Q N -0.165 119.714 119.800 0.132 0.000 2.167 19 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 19 Q C 2.258 178.158 176.000 -0.166 0.000 0.970 19 Q CA 1.128 57.027 55.803 0.160 0.000 0.855 19 Q CB -0.238 28.614 28.738 0.189 0.000 0.911 19 Q HN 0.505 nan 8.270 nan 0.000 0.438 20 A N 0.683 123.263 122.820 -0.401 0.000 1.902 20 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 20 A C 1.930 179.225 177.584 -0.481 0.000 1.181 20 A CA 1.138 52.773 52.037 -0.670 0.000 0.623 20 A CB -0.590 17.802 19.000 -1.015 0.000 0.818 20 A HN 0.427 nan 8.150 nan 0.000 0.443 21 I N -0.431 119.878 120.570 -0.435 0.000 2.076 21 I HA -0.374 3.796 4.170 -0.000 0.000 0.237 21 I C 2.642 178.523 176.117 -0.394 0.000 1.059 21 I CA 1.617 62.669 61.300 -0.413 0.000 1.317 21 I CB -0.552 37.159 38.000 -0.482 0.000 1.037 21 I HN 0.409 nan 8.210 nan 0.000 0.398 22 C N 0.461 119.470 119.300 -0.484 0.000 2.413 22 C HA -0.205 4.255 4.460 -0.000 0.000 0.277 22 C C 2.499 177.429 174.990 -0.100 0.000 1.228 22 C CA 0.908 59.742 59.018 -0.306 0.000 1.731 22 C CB -1.166 26.427 27.740 -0.244 0.000 2.042 22 C HN 0.534 nan 8.230 nan 0.000 0.468 23 D N 0.314 120.694 120.400 -0.034 0.000 2.106 23 D HA -0.155 4.485 4.640 -0.000 0.000 0.191 23 D C 2.231 178.524 176.300 -0.012 0.000 0.997 23 D CA 1.266 55.280 54.000 0.023 0.000 0.834 23 D CB -0.573 40.270 40.800 0.071 0.000 0.956 23 D HN 0.578 nan 8.370 nan 0.000 0.448 24 Q N -0.790 118.969 119.800 -0.068 0.000 2.515 24 Q HA -0.000 4.340 4.340 -0.000 0.000 0.215 24 Q C 1.023 176.983 176.000 -0.066 0.000 0.983 24 Q CA 0.890 56.655 55.803 -0.062 0.000 0.905 24 Q CB 0.036 28.706 28.738 -0.113 0.000 0.961 24 Q HN 0.423 nan 8.270 nan 0.000 0.503 25 G N -0.236 108.517 108.800 -0.078 0.000 2.132 25 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.228 25 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.228 25 G C 0.320 175.159 174.900 -0.101 0.000 1.000 25 G CA 0.039 45.096 45.100 -0.071 0.000 0.693 25 G HN 0.214 nan 8.290 nan 0.000 0.515 26 L N -0.162 120.973 121.223 -0.147 0.000 2.249 26 L HA 0.451 4.791 4.340 -0.000 0.000 0.207 26 L C 1.714 178.459 176.870 -0.208 0.000 1.090 26 L CA -0.016 54.724 54.840 -0.167 0.000 0.802 26 L CB -0.553 41.392 42.059 -0.190 0.000 0.947 26 L HN 0.469 nan 8.230 nan 0.000 0.453 27 I N 0.826 121.229 120.570 -0.279 0.000 2.821 27 I HA 0.243 4.412 4.170 -0.000 0.000 0.294 27 I C 1.492 177.417 176.117 -0.320 0.000 1.210 27 I CA 1.107 62.175 61.300 -0.386 0.000 1.430 27 I CB 0.010 37.744 38.000 -0.443 0.000 1.356 27 I HN 0.473 nan 8.210 nan 0.000 0.563 28 G N 3.992 112.556 108.800 -0.394 0.000 2.708 28 G HA2 -0.426 3.533 3.960 -0.000 0.000 0.229 28 G HA3 -0.426 3.533 3.960 -0.000 0.000 0.229 28 G C 0.977 175.862 174.900 -0.025 0.000 1.236 28 G CA 0.950 46.001 45.100 -0.082 0.000 0.749 28 G HN 0.920 nan 8.290 nan 0.000 0.515 29 T N -2.693 111.822 114.554 -0.064 0.000 2.978 29 T HA 0.400 4.749 4.350 -0.000 0.000 0.262 29 T C 1.629 176.298 174.700 -0.051 0.000 1.063 29 T CA 1.740 63.813 62.100 -0.044 0.000 1.140 29 T CB 0.456 69.296 68.868 -0.047 0.000 0.886 29 T HN 0.402 nan 8.240 nan 0.000 0.470 30 E N -0.481 119.671 120.200 -0.079 0.000 2.555 30 E HA 0.385 4.735 4.350 -0.000 0.000 0.209 30 E C -0.319 176.219 176.600 -0.103 0.000 0.847 30 E CA 0.021 56.371 56.400 -0.084 0.000 1.438 30 E CB 1.249 30.894 29.700 -0.092 0.000 1.420 30 E HN 0.437 nan 8.360 nan 0.000 0.755 31 I N 1.747 122.240 120.570 -0.129 0.000 2.534 31 I HA 0.197 4.367 4.170 -0.000 0.000 0.288 31 I C -1.191 174.835 176.117 -0.151 0.000 1.077 31 I CA -0.777 60.438 61.300 -0.143 0.000 1.051 31 I CB 2.135 40.022 38.000 -0.189 0.000 1.234 31 I HN -0.180 nan 8.210 nan 0.000 0.425 32 D N 6.536 126.896 120.400 -0.067 0.000 2.414 32 D HA 0.303 4.943 4.640 -0.000 0.000 0.232 32 D C -0.982 175.342 176.300 0.040 0.000 1.070 32 D CA -0.288 53.731 54.000 0.032 0.000 0.839 32 D CB 1.871 42.754 40.800 0.139 0.000 1.079 32 D HN 0.074 nan 8.370 nan 0.000 0.521 33 V N 5.519 125.458 119.914 0.042 0.000 2.339 33 V HA 0.073 4.192 4.120 -0.000 0.000 0.261 33 V C 1.620 177.816 176.094 0.170 0.000 1.058 33 V CA -0.481 61.868 62.300 0.081 0.000 0.897 33 V CB 1.007 32.898 31.823 0.112 0.000 1.052 33 V HN 0.494 nan 8.190 nan 0.000 0.480 34 V N 3.912 123.885 119.914 0.098 0.000 2.270 34 V HA 0.092 4.211 4.120 -0.000 0.000 0.245 34 V C 1.037 177.163 176.094 0.054 0.000 1.043 34 V CA 1.907 64.255 62.300 0.080 0.000 1.014 34 V CB -0.284 31.582 31.823 0.073 0.000 0.645 34 V HN 0.917 nan 8.190 nan 0.000 0.447 35 A N -0.667 122.188 122.820 0.058 0.000 2.594 35 A HA 0.703 5.023 4.320 -0.000 0.000 0.295 35 A C -1.095 176.479 177.584 -0.015 0.000 1.071 35 A CA -0.183 51.867 52.037 0.022 0.000 0.685 35 A CB 1.961 21.037 19.000 0.126 0.000 1.285 35 A HN 0.589 nan 8.150 nan 0.000 0.405 36 V N -0.932 118.872 119.914 -0.184 0.000 2.628 36 V HA 0.888 5.008 4.120 -0.000 0.000 0.306 36 V C -0.635 175.380 176.094 -0.132 0.000 1.045 36 V CA -0.787 61.351 62.300 -0.270 0.000 0.905 36 V CB 1.311 32.594 31.823 -0.899 0.000 0.997 36 V HN 0.799 nan 8.190 nan 0.000 0.436 37 V N 3.580 123.550 119.914 0.092 0.000 2.444 37 V HA 0.695 4.814 4.120 -0.000 0.000 0.294 37 V C -0.521 175.760 176.094 0.313 0.000 1.022 37 V CA 0.148 62.564 62.300 0.194 0.000 0.850 37 V CB 1.269 33.244 31.823 0.254 0.000 0.992 37 V HN 1.182 nan 8.190 nan 0.000 0.426 38 D N 2.581 123.211 120.400 0.385 0.000 2.759 38 D HA 0.422 5.062 4.640 -0.000 0.000 0.321 38 D C 0.850 177.312 176.300 0.271 0.000 1.267 38 D CA -0.683 53.543 54.000 0.375 0.000 0.933 38 D CB 1.307 42.400 40.800 0.488 0.000 1.431 38 D HN 0.254 nan 8.370 nan 0.000 0.504 39 M N -0.042 119.669 119.600 0.186 0.000 2.530 39 M HA 0.027 4.507 4.480 -0.000 0.000 0.261 39 M C 0.735 177.098 176.300 0.105 0.000 1.067 39 M CA 1.152 56.525 55.300 0.123 0.000 1.071 39 M CB -1.530 31.121 32.600 0.085 0.000 1.405 39 M HN 0.197 nan 8.290 nan 0.000 0.478 40 S N -0.835 114.946 115.700 0.135 0.000 2.811 40 S HA 0.578 5.047 4.470 -0.000 0.000 0.311 40 S C 0.605 175.418 174.600 0.355 0.000 1.152 40 S CA -0.140 58.150 58.200 0.151 0.000 0.864 40 S CB 1.660 64.887 63.200 0.046 0.000 1.226 40 S HN 0.355 nan 8.310 nan 0.000 0.541 41 T N -1.189 113.564 114.554 0.332 0.000 3.262 41 T HA 0.324 4.674 4.350 -0.000 0.000 0.300 41 T C -0.109 174.791 174.700 0.333 0.000 0.959 41 T CA -0.339 61.973 62.100 0.353 0.000 0.936 41 T CB -0.995 67.969 68.868 0.159 0.000 1.169 41 T HN 0.518 nan 8.240 nan 0.000 0.532 42 N N 1.249 120.159 118.700 0.351 0.000 2.448 42 N HA 0.428 5.167 4.740 -0.000 0.000 0.250 42 N C 1.536 177.329 175.510 0.473 0.000 1.136 42 N CA 0.053 53.275 53.050 0.288 0.000 0.953 42 N CB 0.600 39.207 38.487 0.200 0.000 1.251 42 N HN 0.371 nan 8.380 nan 0.000 0.502 43 A N 3.559 126.588 122.820 0.348 0.000 2.070 43 A HA -0.165 4.154 4.320 -0.000 0.000 0.220 43 A C 1.799 179.564 177.584 0.302 0.000 1.159 43 A CA 1.210 53.431 52.037 0.308 0.000 0.656 43 A CB -0.204 18.851 19.000 0.093 0.000 0.800 43 A HN 0.821 nan 8.150 nan 0.000 0.453 44 E N -1.790 118.562 120.200 0.253 0.000 2.110 44 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 44 E C 1.789 178.575 176.600 0.309 0.000 0.988 44 E CA 1.350 57.892 56.400 0.236 0.000 0.804 44 E CB -0.257 29.553 29.700 0.183 0.000 0.745 44 E HN 0.797 nan 8.360 nan 0.000 0.458 45 Y N 0.210 120.616 120.300 0.177 0.000 2.184 45 Y HA -0.155 4.394 4.550 -0.000 0.000 0.290 45 Y C 1.697 177.728 175.900 0.219 0.000 1.129 45 Y CA 1.111 59.295 58.100 0.139 0.000 1.144 45 Y CB -0.415 38.046 38.460 0.003 0.000 0.995 45 Y HN -0.053 nan 8.280 nan 0.000 0.513 46 F N -0.036 119.980 119.950 0.111 0.000 2.202 46 F HA -0.214 4.313 4.527 -0.000 0.000 0.301 46 F C 2.517 178.367 175.800 0.083 0.000 1.082 46 F CA 1.505 59.550 58.000 0.075 0.000 1.313 46 F CB -0.741 38.324 39.000 0.109 0.000 1.024 46 F HN 0.151 nan 8.300 nan 0.000 0.495 47 A N -1.683 121.319 122.820 0.303 0.000 2.072 47 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 47 A C 1.874 179.572 177.584 0.190 0.000 1.156 47 A CA 0.624 52.794 52.037 0.221 0.000 0.701 47 A CB -1.068 18.050 19.000 0.197 0.000 0.816 47 A HN 0.504 nan 8.150 nan 0.000 0.458 48 Y N 0.678 121.020 120.300 0.069 0.000 2.220 48 Y HA -0.166 4.384 4.550 -0.000 0.000 0.291 48 Y C 2.322 178.242 175.900 0.032 0.000 1.129 48 Y CA 2.138 60.289 58.100 0.086 0.000 1.161 48 Y CB -0.291 38.221 38.460 0.087 0.000 0.997 48 Y HN 0.396 nan 8.280 nan 0.000 0.522 49 Q N -0.410 119.314 119.800 -0.126 0.000 2.167 49 Q HA -0.171 4.168 4.340 -0.000 0.000 0.202 49 Q C 2.194 178.117 176.000 -0.128 0.000 0.970 49 Q CA 1.816 57.487 55.803 -0.219 0.000 0.855 49 Q CB -0.129 28.478 28.738 -0.219 0.000 0.911 49 Q HN 0.574 nan 8.270 nan 0.000 0.438 50 M N 0.230 119.826 119.600 -0.007 0.000 2.123 50 M HA -0.122 4.357 4.480 -0.000 0.000 0.263 50 M C 1.951 178.228 176.300 -0.038 0.000 1.069 50 M CA 1.417 56.764 55.300 0.080 0.000 1.133 50 M CB -0.018 32.748 32.600 0.277 0.000 1.356 50 M HN -0.027 nan 8.290 nan 0.000 0.415 51 K N -0.557 119.762 120.400 -0.134 0.000 2.097 51 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 51 K C -0.145 176.137 176.600 -0.531 0.000 1.049 51 K CA 0.998 57.072 56.287 -0.356 0.000 0.933 51 K CB -0.239 31.956 32.500 -0.508 0.000 0.717 51 K HN 0.449 nan 8.250 nan 0.000 0.442 52 H N 0.017 118.966 119.070 -0.201 0.000 2.708 52 H HA 0.229 4.785 4.556 -0.000 0.000 0.320 52 H C -1.152 174.071 175.328 -0.176 0.000 0.991 52 H CA -0.706 55.221 56.048 -0.201 0.000 1.243 52 H CB 1.307 30.895 29.762 -0.289 0.000 1.446 52 H HN -0.023 nan 8.280 nan 0.000 0.502 53 D N 2.111 122.519 120.400 0.013 0.000 2.505 53 D HA 0.114 4.754 4.640 -0.000 0.000 0.249 53 D C 0.613 176.927 176.300 0.023 0.000 1.082 53 D CA -0.397 53.619 54.000 0.027 0.000 0.839 53 D CB 2.336 43.186 40.800 0.084 0.000 1.317 53 D HN 0.454 nan 8.370 nan 0.000 0.497 54 T N 2.052 116.615 114.554 0.016 0.000 2.708 54 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 54 T C 1.718 176.389 174.700 -0.048 0.000 1.037 54 T CA 1.002 63.100 62.100 -0.004 0.000 1.146 54 T CB 0.242 69.120 68.868 0.016 0.000 0.865 54 T HN 0.282 nan 8.240 nan 0.000 0.435 55 V N 0.048 119.914 119.914 -0.081 0.000 2.992 55 V HA 0.057 4.176 4.120 -0.000 0.000 0.250 55 V C 1.427 177.266 176.094 -0.424 0.000 1.090 55 V CA 0.907 63.044 62.300 -0.273 0.000 1.101 55 V CB -0.223 31.383 31.823 -0.361 0.000 0.743 55 V HN 0.546 nan 8.190 nan 0.000 0.468 56 H N -0.311 118.726 119.070 -0.055 0.000 2.581 56 H HA 0.450 5.006 4.556 -0.000 0.000 0.275 56 H C 1.184 176.452 175.328 -0.100 0.000 1.126 56 H CA 0.701 56.673 56.048 -0.126 0.000 1.097 56 H CB 0.651 30.389 29.762 -0.041 0.000 1.626 56 H HN 0.433 nan 8.280 nan 0.000 0.565 57 G N 1.948 110.756 108.800 0.013 0.000 2.804 57 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.230 57 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.230 57 G C -0.276 174.615 174.900 -0.016 0.000 1.386 57 G CA -0.694 44.399 45.100 -0.012 0.000 0.875 57 G HN 0.357 nan 8.290 nan 0.000 0.557 58 R N 1.723 122.197 120.500 -0.044 0.000 2.502 58 R HA 0.355 4.695 4.340 -0.000 0.000 0.292 58 R C -0.987 175.237 176.300 -0.127 0.000 0.998 58 R CA 0.028 56.066 56.100 -0.103 0.000 1.056 58 R CB 0.221 30.471 30.300 -0.083 0.000 0.939 58 R HN 0.568 nan 8.270 nan 0.000 0.411 59 P HA 0.028 nan 4.420 nan 0.000 0.273 59 P C -0.397 176.726 177.300 -0.296 0.000 1.250 59 P CA -0.295 62.607 63.100 -0.330 0.000 0.793 59 P CB 0.776 32.014 31.700 -0.770 0.000 1.011 60 K N -0.133 120.146 120.400 -0.201 0.000 2.167 60 K HA 0.001 4.321 4.320 -0.000 0.000 0.203 60 K C 1.145 177.728 176.600 -0.029 0.000 1.052 60 K CA 0.819 57.061 56.287 -0.076 0.000 0.956 60 K CB -0.707 31.800 32.500 0.013 0.000 0.735 60 K HN 0.591 nan 8.250 nan 0.000 0.451 61 Y N 1.256 121.587 120.300 0.052 0.000 2.296 61 Y HA 0.240 4.790 4.550 -0.000 0.000 0.343 61 Y C 0.528 176.466 175.900 0.064 0.000 1.292 61 Y CA -1.335 56.800 58.100 0.059 0.000 1.490 61 Y CB -0.443 38.066 38.460 0.082 0.000 1.359 61 Y HN -0.124 nan 8.280 nan 0.000 0.599 62 T N -0.346 114.425 114.554 0.363 0.000 2.859 62 T HA 0.710 5.060 4.350 -0.000 0.000 0.281 62 T C -0.915 173.989 174.700 0.339 0.000 1.005 62 T CA -0.839 61.425 62.100 0.273 0.000 1.025 62 T CB 1.200 70.157 68.868 0.148 0.000 0.977 62 T HN 0.731 nan 8.240 nan 0.000 0.458 63 V N 1.745 121.830 119.914 0.285 0.000 2.495 63 V HA 0.610 4.730 4.120 -0.000 0.000 0.298 63 V C -0.102 176.076 176.094 0.140 0.000 1.031 63 V CA -0.873 61.559 62.300 0.220 0.000 0.871 63 V CB 1.384 33.357 31.823 0.249 0.000 0.988 63 V HN 0.988 nan 8.190 nan 0.000 0.432 64 E N 1.981 122.244 120.200 0.105 0.000 2.256 64 E HA 0.777 5.127 4.350 -0.000 0.000 0.267 64 E C -0.840 175.802 176.600 0.071 0.000 0.892 64 E CA -0.910 55.541 56.400 0.084 0.000 0.775 64 E CB 2.582 32.324 29.700 0.069 0.000 1.207 64 E HN 0.884 nan 8.360 nan 0.000 0.420 65 A N 2.248 125.113 122.820 0.076 0.000 2.291 65 A HA 0.532 4.852 4.320 -0.000 0.000 0.311 65 A C -0.386 177.230 177.584 0.054 0.000 1.224 65 A CA -0.632 51.446 52.037 0.070 0.000 0.821 65 A CB 0.452 19.514 19.000 0.104 0.000 1.172 65 A HN 0.320 nan 8.150 nan 0.000 0.494 66 V N 0.039 119.973 119.914 0.034 0.000 2.919 66 V HA 0.623 4.743 4.120 -0.000 0.000 0.316 66 V C -0.287 175.819 176.094 0.020 0.000 1.077 66 V CA -1.179 61.136 62.300 0.025 0.000 0.977 66 V CB 1.591 33.423 31.823 0.014 0.000 1.039 66 V HN 0.721 nan 8.190 nan 0.000 0.441 67 K N 1.863 122.275 120.400 0.019 0.000 2.234 67 K HA 0.311 4.631 4.320 -0.000 0.000 0.282 67 K C 1.304 177.907 176.600 0.005 0.000 1.039 67 K CA 0.400 56.697 56.287 0.015 0.000 0.928 67 K CB 1.670 34.180 32.500 0.017 0.000 1.039 67 K HN 0.995 nan 8.250 nan 0.000 0.470 68 S N 1.172 116.872 115.700 -0.000 0.000 2.383 68 S HA -0.060 4.409 4.470 -0.000 0.000 0.227 68 S C 0.665 175.263 174.600 -0.004 0.000 1.026 68 S CA 0.460 58.656 58.200 -0.007 0.000 0.981 68 S CB 0.160 63.353 63.200 -0.011 0.000 0.818 68 S HN 0.409 nan 8.310 nan 0.000 0.472 69 S N 1.888 117.588 115.700 0.000 0.000 2.549 69 S HA 0.502 4.972 4.470 -0.000 0.000 0.280 69 S C -2.468 172.135 174.600 0.006 0.000 1.109 69 S CA -1.289 56.912 58.200 0.002 0.000 0.905 69 S CB 2.240 65.440 63.200 0.001 0.000 1.081 69 S HN 0.139 nan 8.310 nan 0.000 0.477 70 P HA -0.031 nan 4.420 nan 0.000 0.231 70 P C 0.675 177.980 177.300 0.008 0.000 1.158 70 P CA 0.786 63.892 63.100 0.009 0.000 0.763 70 P CB -0.042 31.663 31.700 0.008 0.000 0.805 71 S N -0.369 115.335 115.700 0.006 0.000 2.489 71 S HA 0.023 4.492 4.470 -0.000 0.000 0.228 71 S C 1.282 175.886 174.600 0.007 0.000 0.995 71 S CA 0.155 58.358 58.200 0.006 0.000 0.934 71 S CB -0.608 62.594 63.200 0.003 0.000 0.771 71 S HN 0.170 nan 8.310 nan 0.000 0.522 72 V N 1.476 121.395 119.914 0.009 0.000 2.785 72 V HA 0.395 4.515 4.120 -0.000 0.000 0.300 72 V C 1.486 177.590 176.094 0.016 0.000 1.062 72 V CA -0.760 61.547 62.300 0.013 0.000 1.029 72 V CB 1.120 32.951 31.823 0.014 0.000 1.024 72 V HN 0.202 nan 8.190 nan 0.000 0.477 73 E N 2.870 123.080 120.200 0.018 0.000 2.072 73 E HA -0.045 4.305 4.350 -0.000 0.000 0.191 73 E C 0.801 177.416 176.600 0.026 0.000 0.985 73 E CA 1.662 58.073 56.400 0.019 0.000 0.801 73 E CB -0.738 28.972 29.700 0.017 0.000 0.750 73 E HN 1.001 nan 8.360 nan 0.000 0.452 74 T N -2.052 112.522 114.554 0.034 0.000 2.903 74 T HA 0.741 5.090 4.350 -0.000 0.000 0.299 74 T C -0.226 174.506 174.700 0.054 0.000 1.093 74 T CA -0.512 61.616 62.100 0.046 0.000 1.002 74 T CB 1.968 70.870 68.868 0.056 0.000 1.127 74 T HN 0.355 nan 8.240 nan 0.000 0.488 75 A N 2.235 125.091 122.820 0.061 0.000 2.580 75 A HA 0.304 4.624 4.320 -0.000 0.000 0.244 75 A C 1.039 178.663 177.584 0.068 0.000 1.045 75 A CA 0.388 52.461 52.037 0.060 0.000 0.761 75 A CB -0.277 18.767 19.000 0.073 0.000 0.962 75 A HN 0.959 nan 8.150 nan 0.000 0.512 76 D N 1.176 121.598 120.400 0.036 0.000 2.527 76 D HA 0.202 4.842 4.640 -0.000 0.000 0.224 76 D C -0.471 175.807 176.300 -0.037 0.000 1.217 76 D CA 0.072 54.083 54.000 0.020 0.000 0.819 76 D CB -0.052 40.759 40.800 0.018 0.000 1.061 76 D HN 0.199 nan 8.370 nan 0.000 0.515 77 V N 1.326 121.218 119.914 -0.035 0.000 2.656 77 V HA 0.333 4.453 4.120 -0.000 0.000 0.307 77 V C -0.847 175.208 176.094 -0.065 0.000 1.051 77 V CA -0.900 61.358 62.300 -0.069 0.000 0.893 77 V CB 2.438 34.233 31.823 -0.047 0.000 0.999 77 V HN 0.033 nan 8.190 nan 0.000 0.426 78 L N 4.949 126.102 121.223 -0.117 0.000 2.275 78 L HA 0.546 4.885 4.340 -0.000 0.000 0.288 78 L C -0.133 176.711 176.870 -0.044 0.000 1.046 78 L CA -0.096 54.684 54.840 -0.101 0.000 0.805 78 L CB 1.682 43.603 42.059 -0.230 0.000 1.193 78 L HN 0.454 nan 8.230 nan 0.000 0.426 79 V N 5.756 125.672 119.914 0.003 0.000 2.275 79 V HA 0.292 4.412 4.120 -0.000 0.000 0.272 79 V C -0.123 176.012 176.094 0.068 0.000 1.028 79 V CA -0.665 61.657 62.300 0.037 0.000 0.810 79 V CB 1.459 33.302 31.823 0.034 0.000 1.043 79 V HN 0.410 nan 8.190 nan 0.000 0.453 80 V N 4.774 124.742 119.914 0.090 0.000 2.334 80 V HA 0.334 4.454 4.120 -0.000 0.000 0.267 80 V C 0.744 176.893 176.094 0.092 0.000 1.040 80 V CA -0.467 61.886 62.300 0.089 0.000 0.866 80 V CB -0.003 31.874 31.823 0.090 0.000 1.019 80 V HN 1.071 nan 8.190 nan 0.000 0.468 81 N N 4.348 123.110 118.700 0.104 0.000 2.708 81 N HA -0.222 4.517 4.740 -0.000 0.000 0.255 81 N C 1.189 176.750 175.510 0.085 0.000 1.046 81 N CA 0.315 53.419 53.050 0.090 0.000 0.715 81 N CB -0.817 37.711 38.487 0.068 0.000 0.895 81 N HN 1.259 nan 8.380 nan 0.000 0.545 82 G N -0.510 108.338 108.800 0.081 0.000 2.302 82 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.263 82 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.263 82 G C -0.009 174.940 174.900 0.082 0.000 0.995 82 G CA 1.053 46.194 45.100 0.067 0.000 0.622 82 G HN 0.816 nan 8.290 nan 0.000 0.538 83 H N 0.579 119.652 119.070 0.005 0.000 2.487 83 H HA 0.722 5.278 4.556 -0.000 0.000 0.333 83 H C 0.516 175.841 175.328 -0.005 0.000 1.114 83 H CA -0.574 55.472 56.048 -0.002 0.000 1.310 83 H CB 0.526 30.283 29.762 -0.008 0.000 1.462 83 H HN 0.268 nan 8.280 nan 0.000 0.516 84 R N 4.674 125.034 120.500 -0.233 0.000 2.310 84 R HA 0.319 4.658 4.340 -0.000 0.000 0.324 84 R C -0.985 175.251 176.300 -0.108 0.000 0.955 84 R CA -0.778 55.247 56.100 -0.124 0.000 0.830 84 R CB 0.886 31.109 30.300 -0.129 0.000 1.154 84 R HN 0.478 nan 8.270 nan 0.000 0.458 85 I N 2.381 122.942 120.570 -0.014 0.000 2.412 85 I HA 0.276 4.446 4.170 -0.000 0.000 0.296 85 I C 0.260 176.306 176.117 -0.118 0.000 0.987 85 I CA -0.374 60.904 61.300 -0.036 0.000 1.180 85 I CB 1.378 39.331 38.000 -0.078 0.000 1.340 85 I HN 0.225 nan 8.210 nan 0.000 0.455 86 K N 3.619 123.953 120.400 -0.109 0.000 2.130 86 K HA 0.500 4.820 4.320 -0.000 0.000 0.268 86 K C -1.225 175.259 176.600 -0.193 0.000 0.983 86 K CA -0.621 55.593 56.287 -0.122 0.000 0.893 86 K CB 1.436 33.898 32.500 -0.063 0.000 1.066 86 K HN 0.575 nan 8.250 nan 0.000 0.450 87 C N 3.411 122.582 119.300 -0.215 0.000 2.168 87 C HA 0.250 4.709 4.460 -0.000 0.000 0.333 87 C C 0.380 175.313 174.990 -0.095 0.000 1.106 87 C CA -0.971 57.883 59.018 -0.272 0.000 1.574 87 C CB -0.825 26.728 27.740 -0.312 0.000 2.055 87 C HN 0.396 nan 8.230 nan 0.000 0.473 88 V N 4.173 124.047 119.914 -0.066 0.000 2.546 88 V HA 0.244 4.363 4.120 -0.000 0.000 0.284 88 V C 0.419 176.527 176.094 0.024 0.000 1.050 88 V CA -0.342 61.941 62.300 -0.027 0.000 0.981 88 V CB 1.435 33.225 31.823 -0.055 0.000 0.990 88 V HN 0.729 nan 8.190 nan 0.000 0.474 89 K N 4.104 124.519 120.400 0.024 0.000 2.355 89 K HA 0.394 4.713 4.320 -0.000 0.000 0.270 89 K C 0.101 176.731 176.600 0.049 0.000 1.003 89 K CA 0.278 56.600 56.287 0.057 0.000 0.957 89 K CB 0.669 33.191 32.500 0.035 0.000 0.939 89 K HN 0.824 nan 8.250 nan 0.000 0.482 90 A N 4.705 127.583 122.820 0.096 0.000 2.454 90 A HA 0.156 4.475 4.320 -0.000 0.000 0.260 90 A C -0.462 177.168 177.584 0.076 0.000 1.106 90 A CA -0.267 51.837 52.037 0.113 0.000 0.780 90 A CB 0.056 19.150 19.000 0.156 0.000 1.044 90 A HN 0.654 nan 8.150 nan 0.000 0.498 91 Q N 1.301 121.134 119.800 0.056 0.000 2.230 91 Q HA 0.286 4.626 4.340 -0.000 0.000 0.253 91 Q C 0.748 176.797 176.000 0.083 0.000 0.919 91 Q CA -0.341 55.474 55.803 0.020 0.000 0.908 91 Q CB 1.521 30.217 28.738 -0.071 0.000 1.245 91 Q HN 0.808 nan 8.270 nan 0.000 0.437 92 R N 0.778 121.326 120.500 0.079 0.000 2.276 92 R HA 0.009 4.349 4.340 -0.000 0.000 0.203 92 R C 0.183 176.538 176.300 0.092 0.000 1.017 92 R CA 0.402 56.598 56.100 0.161 0.000 1.010 92 R CB 0.313 30.682 30.300 0.114 0.000 0.900 92 R HN 0.335 nan 8.270 nan 0.000 0.469 93 N N -0.439 118.201 118.700 -0.100 0.000 2.352 93 N HA 0.186 4.926 4.740 -0.000 0.000 0.291 93 N C -2.301 172.957 175.510 -0.419 0.000 1.040 93 N CA -2.486 50.391 53.050 -0.288 0.000 0.864 93 N CB 2.105 40.494 38.487 -0.164 0.000 1.440 93 N HN -0.346 nan 8.380 nan 0.000 0.483 94 P HA -0.188 nan 4.420 nan 0.000 0.218 94 P C 0.690 177.781 177.300 -0.347 0.000 1.150 94 P CA 1.671 64.346 63.100 -0.708 0.000 0.841 94 P CB 0.288 31.308 31.700 -1.132 0.000 0.784 95 A N -0.416 122.242 122.820 -0.270 0.000 1.933 95 A HA -0.193 4.126 4.320 -0.000 0.000 0.218 95 A C 1.810 179.309 177.584 -0.140 0.000 1.175 95 A CA 1.735 53.683 52.037 -0.149 0.000 0.628 95 A CB -1.091 17.837 19.000 -0.120 0.000 0.814 95 A HN 0.147 nan 8.150 nan 0.000 0.444 96 D N -0.460 119.840 120.400 -0.166 0.000 2.319 96 D HA 0.152 4.792 4.640 -0.000 0.000 0.230 96 D C -0.129 176.037 176.300 -0.223 0.000 1.094 96 D CA 0.153 54.061 54.000 -0.154 0.000 0.856 96 D CB 0.064 40.794 40.800 -0.117 0.000 0.915 96 D HN 0.344 nan 8.370 nan 0.000 0.517 97 L N 2.708 123.732 121.223 -0.332 0.000 2.290 97 L HA 0.173 4.512 4.340 -0.000 0.000 0.284 97 L C -1.699 174.766 176.870 -0.674 0.000 1.078 97 L CA -1.621 52.849 54.840 -0.616 0.000 0.815 97 L CB 1.191 42.718 42.059 -0.886 0.000 1.162 97 L HN -0.259 nan 8.230 nan 0.000 0.435 98 P HA -0.069 nan 4.420 nan 0.000 0.237 98 P C 0.270 177.502 177.300 -0.114 0.000 1.701 98 P CA 0.307 63.243 63.100 -0.272 0.000 0.955 98 P CB -0.245 31.344 31.700 -0.185 0.000 1.937 99 W N 1.087 122.395 121.300 0.014 0.000 2.444 99 W HA 0.008 4.668 4.660 -0.000 0.000 0.308 99 W C 2.618 179.135 176.519 -0.004 0.000 1.183 99 W CA 0.560 57.909 57.345 0.007 0.000 1.340 99 W CB -0.926 28.543 29.460 0.014 0.000 1.138 99 W HN 0.157 nan 8.180 nan 0.000 0.510 100 G N 0.767 109.710 108.800 0.239 0.000 2.469 100 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.220 100 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.220 100 G C 1.536 176.489 174.900 0.088 0.000 1.136 100 G CA 1.211 46.386 45.100 0.125 0.000 0.759 100 G HN 0.047 nan 8.290 nan 0.000 0.562 101 K N 0.325 120.769 120.400 0.073 0.000 1.984 101 K HA 0.064 4.384 4.320 -0.000 0.000 0.209 101 K C 2.560 179.198 176.600 0.062 0.000 1.046 101 K CA 0.886 57.200 56.287 0.045 0.000 0.934 101 K CB -0.470 32.039 32.500 0.014 0.000 0.717 101 K HN 0.358 nan 8.250 nan 0.000 0.438 102 L N -0.401 120.883 121.223 0.101 0.000 2.265 102 L HA -0.091 4.248 4.340 -0.000 0.000 0.215 102 L C 1.444 178.374 176.870 0.099 0.000 1.117 102 L CA 1.205 56.112 54.840 0.110 0.000 0.782 102 L CB -0.214 41.958 42.059 0.188 0.000 0.914 102 L HN 0.689 nan 8.230 nan 0.000 0.441 103 G N -1.003 107.862 108.800 0.107 0.000 2.168 103 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.197 103 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.197 103 G C 0.117 175.051 174.900 0.056 0.000 0.997 103 G CA -0.167 44.974 45.100 0.069 0.000 0.658 103 G HN 0.040 nan 8.290 nan 0.000 0.513 104 V N 1.474 121.438 119.914 0.084 0.000 2.508 104 V HA 0.336 4.455 4.120 -0.000 0.000 0.281 104 V C 0.858 176.877 176.094 -0.125 0.000 1.041 104 V CA 0.685 62.961 62.300 -0.039 0.000 1.016 104 V CB 1.416 33.178 31.823 -0.102 0.000 0.984 104 V HN 0.276 nan 8.190 nan 0.000 0.478 105 D N 2.243 122.542 120.400 -0.168 0.000 2.431 105 D HA 0.114 4.754 4.640 -0.000 0.000 0.227 105 D C -0.195 175.736 176.300 -0.614 0.000 1.030 105 D CA 0.808 54.605 54.000 -0.337 0.000 0.897 105 D CB 0.435 41.020 40.800 -0.358 0.000 1.058 105 D HN 0.566 nan 8.370 nan 0.000 0.500 106 Y N 0.564 120.741 120.300 -0.205 0.000 2.328 106 Y HA 0.491 5.040 4.550 -0.000 0.000 0.336 106 Y C -0.165 175.531 175.900 -0.341 0.000 0.960 106 Y CA -0.866 57.105 58.100 -0.215 0.000 1.134 106 Y CB 2.208 40.572 38.460 -0.160 0.000 1.166 106 Y HN -0.394 nan 8.280 nan 0.000 0.464 107 V N 5.516 125.276 119.914 -0.256 0.000 2.495 107 V HA 0.417 4.537 4.120 -0.000 0.000 0.298 107 V C -0.257 175.711 176.094 -0.209 0.000 1.031 107 V CA -0.904 61.132 62.300 -0.439 0.000 0.871 107 V CB 1.823 33.183 31.823 -0.773 0.000 0.988 107 V HN 0.605 nan 8.190 nan 0.000 0.432 108 I N 3.931 124.408 120.570 -0.155 0.000 2.307 108 I HA 0.330 4.500 4.170 -0.000 0.000 0.289 108 I C 0.101 176.239 176.117 0.035 0.000 1.021 108 I CA -0.363 60.922 61.300 -0.026 0.000 1.224 108 I CB 1.287 39.290 38.000 0.006 0.000 1.376 108 I HN 0.513 nan 8.210 nan 0.000 0.470 109 E N 5.293 125.549 120.200 0.093 0.000 1.932 109 E HA 0.129 4.479 4.350 -0.000 0.000 0.259 109 E C 0.227 176.958 176.600 0.219 0.000 1.099 109 E CA -0.307 56.221 56.400 0.214 0.000 0.970 109 E CB 0.292 30.158 29.700 0.277 0.000 1.143 109 E HN 0.540 nan 8.360 nan 0.000 0.441 110 S N 1.019 116.852 115.700 0.221 0.000 2.562 110 S HA 0.035 4.505 4.470 -0.000 0.000 0.246 110 S C 1.162 175.874 174.600 0.187 0.000 1.056 110 S CA 0.083 58.400 58.200 0.195 0.000 1.042 110 S CB -0.070 63.244 63.200 0.189 0.000 0.822 110 S HN 0.363 nan 8.310 nan 0.000 0.465 111 T N -2.006 112.671 114.554 0.205 0.000 2.894 111 T HA 0.364 4.714 4.350 -0.000 0.000 0.258 111 T C 1.811 176.531 174.700 0.033 0.000 1.043 111 T CA 0.980 63.163 62.100 0.138 0.000 1.141 111 T CB -0.869 68.082 68.868 0.139 0.000 0.873 111 T HN 1.361 nan 8.240 nan 0.000 0.449 112 G N 0.884 109.695 108.800 0.017 0.000 2.132 112 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.234 112 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.234 112 G C 0.556 175.376 174.900 -0.133 0.000 0.989 112 G CA 0.341 45.425 45.100 -0.026 0.000 0.676 112 G HN 0.554 nan 8.290 nan 0.000 0.522 113 L N -1.470 119.546 121.223 -0.345 0.000 2.575 113 L HA 0.428 4.768 4.340 -0.000 0.000 0.228 113 L C 0.793 177.316 176.870 -0.578 0.000 1.075 113 L CA 0.221 54.701 54.840 -0.601 0.000 0.867 113 L CB 0.208 41.656 42.059 -1.019 0.000 1.097 113 L HN 0.153 nan 8.230 nan 0.000 0.485 114 F N -0.690 119.307 119.950 0.078 0.000 2.798 114 F HA 0.180 4.707 4.527 -0.000 0.000 0.333 114 F C 1.747 177.596 175.800 0.081 0.000 1.324 114 F CA -0.528 57.513 58.000 0.069 0.000 1.183 114 F CB -0.526 38.513 39.000 0.065 0.000 1.132 114 F HN -0.123 nan 8.300 nan 0.000 0.521 115 T N -4.150 110.490 114.554 0.142 0.000 3.072 115 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 115 T C 0.419 175.187 174.700 0.114 0.000 1.127 115 T CA 0.341 62.511 62.100 0.118 0.000 1.107 115 T CB -0.319 68.588 68.868 0.065 0.000 0.910 115 T HN 0.268 nan 8.240 nan 0.000 0.513 116 D N 0.754 121.226 120.400 0.119 0.000 2.308 116 D HA 0.270 4.910 4.640 -0.000 0.000 0.251 116 D C 1.308 177.676 176.300 0.114 0.000 1.127 116 D CA -0.521 53.539 54.000 0.100 0.000 0.876 116 D CB 1.270 42.122 40.800 0.086 0.000 1.176 116 D HN 0.005 nan 8.370 nan 0.000 0.446 117 K N 3.125 123.583 120.400 0.097 0.000 2.159 117 K HA -0.275 4.044 4.320 -0.000 0.000 0.217 117 K C 1.218 177.873 176.600 0.090 0.000 1.048 117 K CA 1.970 58.315 56.287 0.097 0.000 0.941 117 K CB -0.541 32.008 32.500 0.082 0.000 0.738 117 K HN 0.564 nan 8.250 nan 0.000 0.469 118 L N 0.557 121.825 121.223 0.075 0.000 2.095 118 L HA 0.016 4.356 4.340 -0.000 0.000 0.204 118 L C 2.144 179.040 176.870 0.044 0.000 1.080 118 L CA 1.677 56.550 54.840 0.055 0.000 0.759 118 L CB -0.403 41.683 42.059 0.045 0.000 0.914 118 L HN 0.154 nan 8.230 nan 0.000 0.439 119 K N -0.301 120.139 120.400 0.066 0.000 2.283 119 K HA 0.010 4.330 4.320 -0.000 0.000 0.202 119 K C 2.077 178.663 176.600 -0.024 0.000 1.048 119 K CA 1.028 57.336 56.287 0.035 0.000 0.948 119 K CB -0.232 32.365 32.500 0.161 0.000 0.742 119 K HN 0.278 nan 8.250 nan 0.000 0.458 120 A N 1.794 124.662 122.820 0.079 0.000 1.968 120 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 120 A C 1.760 179.414 177.584 0.116 0.000 1.169 120 A CA 1.057 53.173 52.037 0.131 0.000 0.638 120 A CB -0.182 18.930 19.000 0.186 0.000 0.812 120 A HN 0.261 nan 8.150 nan 0.000 0.446 121 E N -0.407 119.837 120.200 0.074 0.000 2.338 121 E HA -0.076 4.274 4.350 -0.000 0.000 0.197 121 E C 1.959 178.581 176.600 0.036 0.000 1.007 121 E CA 0.391 56.832 56.400 0.068 0.000 0.849 121 E CB -0.285 29.441 29.700 0.044 0.000 0.774 121 E HN 0.636 nan 8.360 nan 0.000 0.506 122 G N 1.002 109.777 108.800 -0.041 0.000 2.485 122 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.221 122 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.221 122 G C 1.261 176.127 174.900 -0.056 0.000 1.115 122 G CA 0.798 45.831 45.100 -0.112 0.000 0.751 122 G HN 0.329 nan 8.290 nan 0.000 0.567 123 H N 0.079 119.205 119.070 0.094 0.000 2.395 123 H HA 0.118 4.674 4.556 -0.000 0.000 0.299 123 H C 2.710 178.184 175.328 0.243 0.000 1.070 123 H CA 0.768 56.972 56.048 0.261 0.000 1.356 123 H CB 0.004 29.933 29.762 0.279 0.000 1.401 123 H HN 0.348 nan 8.280 nan 0.000 0.524 124 I N 0.796 121.510 120.570 0.240 0.000 2.252 124 I HA -0.245 3.924 4.170 -0.000 0.000 0.245 124 I C 2.301 178.478 176.117 0.099 0.000 1.102 124 I CA 1.176 62.559 61.300 0.138 0.000 1.385 124 I CB -0.108 37.947 38.000 0.090 0.000 1.064 124 I HN 0.102 nan 8.210 nan 0.000 0.414 125 K N 0.798 121.242 120.400 0.073 0.000 2.057 125 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 125 K C 1.961 178.591 176.600 0.051 0.000 1.049 125 K CA 1.487 57.797 56.287 0.039 0.000 0.931 125 K CB -0.479 32.028 32.500 0.012 0.000 0.714 125 K HN 0.401 nan 8.250 nan 0.000 0.440 126 G N -1.137 107.713 108.800 0.083 0.000 2.776 126 G HA2 0.087 4.047 3.960 -0.000 0.000 0.209 126 G HA3 0.087 4.047 3.960 -0.000 0.000 0.209 126 G C 0.829 175.819 174.900 0.151 0.000 1.145 126 G CA 0.691 45.836 45.100 0.075 0.000 0.791 126 G HN 0.471 nan 8.290 nan 0.000 0.530 127 G N -1.344 107.565 108.800 0.182 0.000 2.705 127 G HA2 0.204 4.164 3.960 -0.000 0.000 0.193 127 G HA3 0.204 4.164 3.960 -0.000 0.000 0.193 127 G C 0.563 175.551 174.900 0.146 0.000 1.015 127 G CA 0.043 45.245 45.100 0.170 0.000 0.743 127 G HN 1.123 nan 8.290 nan 0.000 0.476 128 A N 0.786 123.706 122.820 0.167 0.000 2.462 128 A HA 0.637 4.956 4.320 -0.000 0.000 0.243 128 A C 1.181 178.730 177.584 -0.059 0.000 1.076 128 A CA 1.259 53.269 52.037 -0.044 0.000 0.773 128 A CB 0.662 19.547 19.000 -0.191 0.000 1.010 128 A HN 0.399 nan 8.150 nan 0.000 0.493 129 K N 0.156 120.456 120.400 -0.167 0.000 2.314 129 K HA 0.039 4.358 4.320 -0.000 0.000 0.198 129 K C -0.150 176.394 176.600 -0.093 0.000 1.045 129 K CA 0.874 57.090 56.287 -0.118 0.000 0.988 129 K CB 0.043 32.424 32.500 -0.198 0.000 0.783 129 K HN 0.579 nan 8.250 nan 0.000 0.484 130 K N 0.384 120.641 120.400 -0.238 0.000 2.532 130 K HA 0.350 4.670 4.320 -0.000 0.000 0.265 130 K C -1.518 175.037 176.600 -0.076 0.000 0.948 130 K CA -0.760 55.452 56.287 -0.125 0.000 0.842 130 K CB 2.524 34.919 32.500 -0.175 0.000 1.392 130 K HN -0.212 nan 8.250 nan 0.000 0.436 131 V N 1.546 121.478 119.914 0.029 0.000 2.623 131 V HA 0.361 4.481 4.120 -0.000 0.000 0.304 131 V C -0.820 175.312 176.094 0.062 0.000 1.054 131 V CA -0.952 61.367 62.300 0.031 0.000 0.882 131 V CB 2.249 34.132 31.823 0.099 0.000 1.002 131 V HN 0.451 nan 8.190 nan 0.000 0.424 132 V N 6.285 126.223 119.914 0.039 0.000 2.328 132 V HA 0.478 4.598 4.120 -0.000 0.000 0.278 132 V C -0.030 176.110 176.094 0.076 0.000 1.021 132 V CA -0.374 61.948 62.300 0.037 0.000 0.838 132 V CB 1.353 33.173 31.823 -0.005 0.000 0.999 132 V HN 0.683 nan 8.190 nan 0.000 0.447 133 I N 4.192 124.825 120.570 0.105 0.000 2.352 133 I HA 0.159 4.329 4.170 -0.000 0.000 0.290 133 I C 1.203 177.416 176.117 0.160 0.000 1.036 133 I CA 0.083 61.468 61.300 0.142 0.000 1.336 133 I CB 1.671 39.756 38.000 0.142 0.000 1.407 133 I HN 0.719 nan 8.210 nan 0.000 0.497 134 S N 5.322 121.139 115.700 0.194 0.000 3.227 134 S HA 0.581 5.051 4.470 -0.000 0.000 0.249 134 S C 0.121 174.835 174.600 0.191 0.000 1.322 134 S CA -0.267 58.115 58.200 0.304 0.000 1.253 134 S CB -0.471 62.910 63.200 0.302 0.000 1.076 134 S HN 0.774 nan 8.310 nan 0.000 0.471 135 A N 0.777 123.693 122.820 0.161 0.000 2.569 135 A HA 0.685 5.005 4.320 -0.000 0.000 0.292 135 A C -3.377 174.254 177.584 0.078 0.000 1.032 135 A CA -1.477 50.599 52.037 0.066 0.000 0.669 135 A CB 0.101 19.126 19.000 0.041 0.000 1.290 135 A HN 0.302 nan 8.150 nan 0.000 0.422 136 P HA 0.430 nan 4.420 nan 0.000 0.268 136 P C -0.400 176.928 177.300 0.046 0.000 1.205 136 P CA 0.449 63.575 63.100 0.043 0.000 0.771 136 P CB 0.951 32.665 31.700 0.023 0.000 0.858 137 A N 2.365 125.214 122.820 0.048 0.000 2.374 137 A HA 0.688 5.008 4.320 -0.000 0.000 0.317 137 A C -0.141 177.470 177.584 0.046 0.000 1.094 137 A CA -0.389 51.681 52.037 0.056 0.000 0.765 137 A CB 1.009 20.052 19.000 0.071 0.000 1.268 137 A HN 0.513 nan 8.150 nan 0.000 0.438 138 S N 0.103 115.833 115.700 0.050 0.000 2.651 138 S HA 0.717 5.187 4.470 -0.000 0.000 0.291 138 S C 0.791 175.422 174.600 0.051 0.000 1.141 138 S CA 0.005 58.232 58.200 0.044 0.000 1.027 138 S CB 1.348 64.571 63.200 0.039 0.000 1.043 138 S HN 2.592 nan 8.310 nan 0.000 0.530 139 G N -0.159 108.668 108.800 0.045 0.000 2.136 139 G HA2 0.246 4.206 3.960 -0.000 0.000 0.242 139 G HA3 0.246 4.206 3.960 -0.000 0.000 0.242 139 G C 0.949 175.881 174.900 0.052 0.000 0.989 139 G CA 0.167 45.296 45.100 0.048 0.000 0.682 139 G HN 2.401 nan 8.290 nan 0.000 0.522 140 G N -1.394 107.435 108.800 0.049 0.000 2.291 140 G HA2 0.304 4.264 3.960 -0.000 0.000 0.271 140 G HA3 0.304 4.264 3.960 -0.000 0.000 0.271 140 G C 0.536 175.477 174.900 0.068 0.000 1.099 140 G CA 0.954 46.086 45.100 0.054 0.000 0.919 140 G HN 2.243 nan 8.290 nan 0.000 0.496 141 A N -0.447 122.411 122.820 0.063 0.000 2.302 141 A HA 0.808 5.128 4.320 -0.000 0.000 0.285 141 A C 0.562 178.162 177.584 0.026 0.000 1.105 141 A CA -0.232 51.846 52.037 0.069 0.000 0.816 141 A CB 0.792 19.837 19.000 0.076 0.000 1.067 141 A HN 0.759 nan 8.150 nan 0.000 0.489 142 K N 1.349 121.744 120.400 -0.008 0.000 2.338 142 K HA 0.288 4.608 4.320 -0.000 0.000 0.290 142 K C -0.494 176.057 176.600 -0.080 0.000 1.069 142 K CA 0.422 56.634 56.287 -0.125 0.000 0.941 142 K CB -0.258 32.005 32.500 -0.395 0.000 1.023 142 K HN 0.565 nan 8.250 nan 0.000 0.477 143 T N 5.942 120.455 114.554 -0.068 0.000 2.749 143 T HA 0.413 4.763 4.350 -0.000 0.000 0.295 143 T C 0.074 174.724 174.700 -0.083 0.000 0.936 143 T CA -0.271 61.798 62.100 -0.050 0.000 1.060 143 T CB 0.051 68.902 68.868 -0.029 0.000 0.904 143 T HN 0.443 nan 8.240 nan 0.000 0.500 144 I N 3.378 123.896 120.570 -0.087 0.000 2.478 144 I HA 0.347 4.517 4.170 -0.000 0.000 0.287 144 I C -0.586 175.457 176.117 -0.123 0.000 1.042 144 I CA -1.074 60.152 61.300 -0.122 0.000 1.067 144 I CB 2.115 40.031 38.000 -0.139 0.000 1.233 144 I HN 0.281 nan 8.210 nan 0.000 0.431 145 V N 6.469 126.303 119.914 -0.133 0.000 2.370 145 V HA 0.337 4.457 4.120 -0.000 0.000 0.279 145 V C 0.555 176.548 176.094 -0.167 0.000 1.029 145 V CA -0.711 61.512 62.300 -0.128 0.000 0.870 145 V CB 1.290 33.051 31.823 -0.102 0.000 0.984 145 V HN 0.609 nan 8.190 nan 0.000 0.451 146 M N 3.165 122.658 119.600 -0.179 0.000 2.249 146 M HA 0.231 4.711 4.480 -0.000 0.000 0.340 146 M C 1.457 177.672 176.300 -0.141 0.000 1.166 146 M CA 1.248 56.427 55.300 -0.202 0.000 1.115 146 M CB -0.229 32.255 32.600 -0.193 0.000 1.606 146 M HN 1.067 nan 8.290 nan 0.000 0.448 147 G N 2.230 110.946 108.800 -0.140 0.000 2.179 147 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.260 147 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.260 147 G C 0.480 175.346 174.900 -0.057 0.000 0.977 147 G CA 0.360 45.430 45.100 -0.051 0.000 0.641 147 G HN 0.564 nan 8.290 nan 0.000 0.533 148 V N 0.025 119.836 119.914 -0.173 0.000 3.159 148 V HA 0.227 4.346 4.120 -0.000 0.000 0.234 148 V C 1.380 177.276 176.094 -0.331 0.000 1.313 148 V CA 1.533 63.615 62.300 -0.362 0.000 1.271 148 V CB 0.538 32.174 31.823 -0.312 0.000 1.053 148 V HN 0.707 nan 8.190 nan 0.000 0.476 149 N N -0.029 118.504 118.700 -0.278 0.000 2.073 149 N HA -0.051 4.689 4.740 -0.000 0.000 0.227 149 N C 1.360 176.634 175.510 -0.393 0.000 1.367 149 N CA 0.255 53.069 53.050 -0.393 0.000 0.775 149 N CB -0.137 38.160 38.487 -0.316 0.000 1.234 149 N HN 0.439 nan 8.380 nan 0.000 0.512 150 Q N 1.590 121.202 119.800 -0.312 0.000 2.364 150 Q HA -0.216 4.124 4.340 -0.000 0.000 0.209 150 Q C 1.064 177.013 176.000 -0.085 0.000 0.977 150 Q CA 1.744 57.343 55.803 -0.341 0.000 0.885 150 Q CB -1.199 27.061 28.738 -0.797 0.000 0.941 150 Q HN 0.779 nan 8.270 nan 0.000 0.464 151 H N 0.000 119.079 119.070 0.014 0.000 2.543 151 H HA 0.082 4.637 4.556 -0.000 0.000 0.286 151 H C 0.944 176.373 175.328 0.167 0.000 1.037 151 H CA 1.364 57.511 56.048 0.165 0.000 1.250 151 H CB -0.132 29.681 29.762 0.086 0.000 1.373 151 H HN 0.453 nan 8.280 nan 0.000 0.580 152 E N -0.267 119.874 120.200 -0.098 0.000 2.442 152 E HA -0.063 4.287 4.350 -0.000 0.000 0.195 152 E C -0.359 176.347 176.600 0.177 0.000 1.030 152 E CA -0.231 56.171 56.400 0.003 0.000 0.869 152 E CB 0.039 29.654 29.700 -0.143 0.000 0.857 152 E HN 0.502 nan 8.360 nan 0.000 0.505 153 Y N 2.702 123.078 120.300 0.127 0.000 2.632 153 Y HA -0.017 4.533 4.550 -0.000 0.000 0.329 153 Y C -0.185 175.861 175.900 0.243 0.000 1.174 153 Y CA -0.685 57.555 58.100 0.233 0.000 1.469 153 Y CB 0.463 39.069 38.460 0.244 0.000 1.242 153 Y HN -0.218 nan 8.280 nan 0.000 0.540 154 S N 6.605 122.045 115.700 -0.434 0.000 2.605 154 S HA 0.432 4.902 4.470 -0.000 0.000 0.308 154 S C -2.367 171.752 174.600 -0.801 0.000 1.113 154 S CA -1.563 56.302 58.200 -0.559 0.000 1.049 154 S CB 2.294 65.308 63.200 -0.310 0.000 1.001 154 S HN 0.506 nan 8.310 nan 0.000 0.480 155 P HA -0.072 nan 4.420 nan 0.000 0.218 155 P C 1.412 178.528 177.300 -0.307 0.000 1.146 155 P CA 1.566 64.392 63.100 -0.457 0.000 0.813 155 P CB 0.064 31.634 31.700 -0.216 0.000 0.778 156 A N -0.936 121.743 122.820 -0.235 0.000 1.855 156 A HA -0.086 4.234 4.320 -0.000 0.000 0.213 156 A C 2.251 179.814 177.584 -0.035 0.000 1.195 156 A CA 1.918 53.901 52.037 -0.090 0.000 0.610 156 A CB -1.149 17.791 19.000 -0.100 0.000 0.837 156 A HN 0.133 nan 8.150 nan 0.000 0.444 157 S N -0.677 114.886 115.700 -0.229 0.000 2.425 157 S HA 0.037 4.507 4.470 -0.000 0.000 0.225 157 S C 0.241 174.753 174.600 -0.147 0.000 1.024 157 S CA 0.252 58.295 58.200 -0.263 0.000 0.951 157 S CB -0.258 62.617 63.200 -0.541 0.000 0.796 157 S HN 0.724 nan 8.310 nan 0.000 0.498 158 H N 0.406 119.493 119.070 0.029 0.000 2.623 158 H HA 0.396 4.951 4.556 -0.000 0.000 0.299 158 H C 0.072 175.471 175.328 0.118 0.000 1.052 158 H CA -0.364 55.761 56.048 0.128 0.000 1.231 158 H CB 0.655 30.520 29.762 0.171 0.000 1.389 158 H HN 0.199 nan 8.280 nan 0.000 0.469 159 H N 1.243 120.451 119.070 0.231 0.000 2.681 159 H HA 0.168 4.724 4.556 -0.000 0.000 0.268 159 H C 0.075 175.494 175.328 0.151 0.000 0.967 159 H CA 0.167 56.318 56.048 0.171 0.000 1.233 159 H CB 0.999 30.815 29.762 0.091 0.000 1.445 159 H HN 0.279 nan 8.280 nan 0.000 0.494 160 V N 2.405 122.476 119.914 0.262 0.000 2.293 160 V HA 0.263 4.383 4.120 -0.000 0.000 0.275 160 V C -0.498 175.685 176.094 0.148 0.000 1.021 160 V CA -0.648 61.760 62.300 0.181 0.000 0.815 160 V CB 1.311 33.231 31.823 0.162 0.000 1.025 160 V HN -0.047 nan 8.190 nan 0.000 0.448 161 V N 3.711 123.691 119.914 0.110 0.000 2.435 161 V HA 0.462 4.582 4.120 -0.000 0.000 0.290 161 V C 0.427 176.547 176.094 0.043 0.000 1.030 161 V CA -0.330 62.004 62.300 0.056 0.000 0.881 161 V CB 2.042 33.870 31.823 0.008 0.000 0.983 161 V HN 0.799 nan 8.190 nan 0.000 0.445 162 S N 3.546 119.264 115.700 0.030 0.000 2.452 162 S HA 0.193 4.663 4.470 -0.000 0.000 0.284 162 S C 0.764 175.378 174.600 0.023 0.000 1.171 162 S CA -0.526 57.700 58.200 0.044 0.000 1.064 162 S CB 0.087 63.314 63.200 0.044 0.000 0.967 162 S HN 0.853 nan 8.310 nan 0.000 0.484 163 N N 3.865 122.595 118.700 0.050 0.000 2.413 163 N HA 0.229 4.969 4.740 -0.000 0.000 0.207 163 N C 0.680 176.259 175.510 0.116 0.000 1.206 163 N CA 0.291 53.350 53.050 0.015 0.000 0.832 163 N CB -0.377 38.067 38.487 -0.072 0.000 1.037 163 N HN 0.916 nan 8.380 nan 0.000 0.467 164 A N 0.214 123.104 122.820 0.116 0.000 6.319 164 A HA -0.249 4.070 4.320 -0.000 0.000 0.281 164 A C 0.406 178.120 177.584 0.217 0.000 2.002 164 A CA 0.774 52.883 52.037 0.121 0.000 0.752 164 A CB -1.695 17.345 19.000 0.066 0.000 1.139 164 A HN 0.620 nan 8.150 nan 0.000 0.391 165 S N -1.452 114.318 115.700 0.116 0.000 2.707 165 S HA 0.454 4.924 4.470 -0.000 0.000 0.276 165 S C 1.543 176.189 174.600 0.078 0.000 1.179 165 S CA 0.083 58.293 58.200 0.017 0.000 0.992 165 S CB 0.734 63.928 63.200 -0.010 0.000 1.030 165 S HN 2.317 nan 8.310 nan 0.000 0.554 166 C N -0.316 118.945 119.300 -0.065 0.000 2.429 166 C HA -0.016 4.444 4.460 -0.000 0.000 0.277 166 C C 2.503 177.464 174.990 -0.049 0.000 1.262 166 C CA 1.061 60.145 59.018 0.111 0.000 1.733 166 C CB -2.302 25.540 27.740 0.169 0.000 2.010 166 C HN 0.894 nan 8.230 nan 0.000 0.483 167 T N 1.259 115.790 114.554 -0.038 0.000 2.915 167 T HA -0.083 4.267 4.350 -0.000 0.000 0.269 167 T C 1.780 176.369 174.700 -0.186 0.000 1.071 167 T CA 2.110 64.085 62.100 -0.208 0.000 1.132 167 T CB -0.503 68.400 68.868 0.059 0.000 0.878 167 T HN 0.736 nan 8.240 nan 0.000 0.479 168 T N 2.103 116.612 114.554 -0.074 0.000 2.896 168 T HA 0.006 4.356 4.350 -0.000 0.000 0.263 168 T C 1.826 176.487 174.700 -0.066 0.000 1.050 168 T CA 0.480 62.547 62.100 -0.055 0.000 1.140 168 T CB -0.212 68.647 68.868 -0.015 0.000 0.877 168 T HN 0.387 nan 8.240 nan 0.000 0.457 169 N N 0.513 119.192 118.700 -0.035 0.000 2.573 169 N HA -0.052 4.687 4.740 -0.000 0.000 0.187 169 N C 1.737 177.176 175.510 -0.119 0.000 1.107 169 N CA 0.457 53.484 53.050 -0.039 0.000 0.918 169 N CB -0.110 38.403 38.487 0.043 0.000 0.966 169 N HN 0.386 nan 8.380 nan 0.000 0.448 170 C N -0.376 118.762 119.300 -0.269 0.000 2.487 170 C HA 0.199 4.659 4.460 -0.000 0.000 0.311 170 C C 2.398 177.287 174.990 -0.169 0.000 1.367 170 C CA -0.256 58.573 59.018 -0.315 0.000 1.865 170 C CB -0.832 26.409 27.740 -0.831 0.000 2.277 170 C HN 0.329 nan 8.230 nan 0.000 0.521 171 L N 1.938 123.066 121.223 -0.158 0.000 2.179 171 L HA 0.322 4.661 4.340 -0.000 0.000 0.208 171 L C 2.385 179.219 176.870 -0.060 0.000 1.096 171 L CA 2.334 57.123 54.840 -0.085 0.000 0.779 171 L CB -0.729 41.288 42.059 -0.070 0.000 0.922 171 L HN 0.317 nan 8.230 nan 0.000 0.443 172 A N -0.018 122.769 122.820 -0.056 0.000 1.929 172 A HA 0.070 4.390 4.320 -0.000 0.000 0.216 172 A C 0.015 177.601 177.584 0.004 0.000 1.176 172 A CA 1.082 53.099 52.037 -0.033 0.000 0.628 172 A CB -1.764 17.208 19.000 -0.047 0.000 0.816 172 A HN 0.397 nan 8.150 nan 0.000 0.444 173 P HA -0.214 nan 4.420 nan 0.000 0.216 173 P C 1.351 178.671 177.300 0.034 0.000 1.167 173 P CA 1.345 64.476 63.100 0.052 0.000 0.914 173 P CB -0.119 31.596 31.700 0.026 0.000 0.793 174 I N -1.391 119.165 120.570 -0.023 0.000 2.286 174 I HA -0.150 4.020 4.170 -0.000 0.000 0.248 174 I C 2.234 178.288 176.117 -0.105 0.000 1.115 174 I CA 1.623 62.873 61.300 -0.083 0.000 1.392 174 I CB -1.492 36.457 38.000 -0.086 0.000 1.065 174 I HN -0.126 nan 8.210 nan 0.000 0.418 175 V N 0.402 120.272 119.914 -0.075 0.000 2.667 175 V HA -0.245 3.875 4.120 -0.000 0.000 0.252 175 V C 2.531 178.631 176.094 0.010 0.000 1.065 175 V CA 1.575 63.823 62.300 -0.087 0.000 1.083 175 V CB -0.946 30.836 31.823 -0.068 0.000 0.692 175 V HN 0.424 nan 8.190 nan 0.000 0.468 176 H N 1.283 120.330 119.070 -0.039 0.000 2.299 176 H HA -0.127 4.429 4.556 -0.000 0.000 0.302 176 H C 2.165 177.523 175.328 0.050 0.000 1.078 176 H CA 2.446 58.501 56.048 0.011 0.000 1.323 176 H CB -0.398 29.386 29.762 0.037 0.000 1.381 176 H HN 0.297 nan 8.280 nan 0.000 0.498 177 V N -0.667 119.208 119.914 -0.065 0.000 2.809 177 V HA -0.055 4.064 4.120 -0.000 0.000 0.256 177 V C 2.303 178.402 176.094 0.009 0.000 1.080 177 V CA 1.454 63.719 62.300 -0.060 0.000 1.102 177 V CB -0.830 30.971 31.823 -0.038 0.000 0.705 177 V HN 0.357 nan 8.190 nan 0.000 0.475 178 L N 1.534 122.740 121.223 -0.028 0.000 2.217 178 L HA -0.059 4.281 4.340 -0.000 0.000 0.211 178 L C 2.807 179.734 176.870 0.095 0.000 1.107 178 L CA 1.841 56.699 54.840 0.030 0.000 0.783 178 L CB -0.753 41.162 42.059 -0.240 0.000 0.919 178 L HN 0.648 nan 8.230 nan 0.000 0.442 179 T N -3.948 110.618 114.554 0.020 0.000 3.031 179 T HA -0.101 4.249 4.350 -0.000 0.000 0.254 179 T C 1.844 176.537 174.700 -0.013 0.000 1.060 179 T CA 0.232 62.344 62.100 0.020 0.000 1.135 179 T CB 0.034 68.920 68.868 0.029 0.000 0.896 179 T HN 0.114 nan 8.240 nan 0.000 0.472 180 K N 1.024 121.392 120.400 -0.054 0.000 2.155 180 K HA -0.021 4.298 4.320 -0.000 0.000 0.203 180 K C 1.220 177.760 176.600 -0.101 0.000 1.052 180 K CA 0.948 57.167 56.287 -0.113 0.000 0.948 180 K CB 0.162 32.509 32.500 -0.254 0.000 0.728 180 K HN 0.249 nan 8.250 nan 0.000 0.448 181 E N 0.951 121.116 120.200 -0.059 0.000 2.394 181 E HA 0.032 4.382 4.350 -0.000 0.000 0.191 181 E C -0.347 176.021 176.600 -0.386 0.000 1.044 181 E CA -0.118 56.190 56.400 -0.153 0.000 0.939 181 E CB 0.164 29.856 29.700 -0.013 0.000 1.089 181 E HN 0.247 nan 8.360 nan 0.000 0.456 182 N N 0.291 118.865 118.700 -0.211 0.000 2.661 182 N HA -0.223 4.516 4.740 -0.000 0.000 0.249 182 N C 0.494 175.879 175.510 -0.208 0.000 1.142 182 N CA 0.659 53.595 53.050 -0.190 0.000 0.727 182 N CB -1.424 36.951 38.487 -0.185 0.000 1.099 182 N HN 0.234 nan 8.380 nan 0.000 0.558 183 F N 0.600 120.545 119.950 -0.008 0.000 2.113 183 F HA 0.061 4.587 4.527 -0.000 0.000 0.297 183 F C 2.074 177.912 175.800 0.063 0.000 1.103 183 F CA 1.412 59.433 58.000 0.036 0.000 1.248 183 F CB -0.458 38.566 39.000 0.041 0.000 0.999 183 F HN 0.220 nan 8.300 nan 0.000 0.475 184 G N 1.048 109.992 108.800 0.239 0.000 2.778 184 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.686 184 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.686 184 G C -0.599 174.385 174.900 0.140 0.000 1.309 184 G CA -0.345 44.832 45.100 0.129 0.000 0.904 184 G HN 0.671 nan 8.290 nan 0.000 0.593 185 I N -0.567 120.040 120.570 0.061 0.000 2.328 185 I HA 0.580 4.749 4.170 -0.000 0.000 0.287 185 I C 0.926 177.097 176.117 0.091 0.000 1.012 185 I CA -0.749 60.604 61.300 0.090 0.000 1.195 185 I CB 1.670 39.646 38.000 -0.040 0.000 1.350 185 I HN 0.843 nan 8.210 nan 0.000 0.464 186 E N 5.196 125.471 120.200 0.124 0.000 2.001 186 E HA -0.112 4.238 4.350 -0.000 0.000 0.195 186 E C 0.295 176.936 176.600 0.069 0.000 1.002 186 E CA 1.997 58.451 56.400 0.089 0.000 0.819 186 E CB 0.241 29.999 29.700 0.096 0.000 0.769 186 E HN 0.868 nan 8.360 nan 0.000 0.454 187 T N -2.843 111.754 114.554 0.071 0.000 2.865 187 T HA 0.739 5.089 4.350 -0.000 0.000 0.294 187 T C -0.242 174.489 174.700 0.051 0.000 1.119 187 T CA -0.466 61.664 62.100 0.050 0.000 1.007 187 T CB 2.075 70.970 68.868 0.044 0.000 1.225 187 T HN 0.325 nan 8.240 nan 0.000 0.515 188 G N 0.256 109.077 108.800 0.036 0.000 2.596 188 G HA2 0.519 4.479 3.960 -0.000 0.000 0.296 188 G HA3 0.519 4.479 3.960 -0.000 0.000 0.296 188 G C -2.384 172.530 174.900 0.025 0.000 1.513 188 G CA -0.767 44.354 45.100 0.035 0.000 0.851 188 G HN 0.684 nan 8.290 nan 0.000 0.548 189 L N 1.136 122.372 121.223 0.022 0.000 2.333 189 L HA 0.920 5.260 4.340 -0.000 0.000 0.269 189 L C 0.304 177.194 176.870 0.033 0.000 1.010 189 L CA -1.022 53.833 54.840 0.025 0.000 0.818 189 L CB 1.862 43.940 42.059 0.031 0.000 1.306 189 L HN 0.898 nan 8.230 nan 0.000 0.430 190 M N -0.229 119.389 119.600 0.031 0.000 2.572 190 M HA 0.849 5.329 4.480 -0.000 0.000 0.299 190 M C -0.911 175.419 176.300 0.049 0.000 1.205 190 M CA -0.204 55.121 55.300 0.041 0.000 0.876 190 M CB 2.369 34.988 32.600 0.032 0.000 1.728 190 M HN 0.339 nan 8.290 nan 0.000 0.458 191 T N 0.896 115.495 114.554 0.074 0.000 2.861 191 T HA 0.585 4.935 4.350 -0.000 0.000 0.287 191 T C -1.119 173.652 174.700 0.119 0.000 1.003 191 T CA -0.582 61.584 62.100 0.109 0.000 0.977 191 T CB 1.821 70.802 68.868 0.188 0.000 0.996 191 T HN 0.814 nan 8.240 nan 0.000 0.448 192 T N 2.762 117.403 114.554 0.145 0.000 2.797 192 T HA 0.621 4.970 4.350 -0.000 0.000 0.279 192 T C -0.606 174.216 174.700 0.202 0.000 0.991 192 T CA -0.641 61.565 62.100 0.176 0.000 0.979 192 T CB 0.113 69.147 68.868 0.278 0.000 0.943 192 T HN 0.315 nan 8.240 nan 0.000 0.444 193 I N 6.391 127.029 120.570 0.113 0.000 2.301 193 I HA 0.353 4.523 4.170 -0.000 0.000 0.292 193 I C 0.325 176.485 176.117 0.071 0.000 1.046 193 I CA -0.264 61.096 61.300 0.101 0.000 1.282 193 I CB 0.443 38.425 38.000 -0.030 0.000 1.409 193 I HN 0.568 nan 8.210 nan 0.000 0.484 194 H N 4.912 124.002 119.070 0.033 0.000 2.637 194 H HA 0.473 5.029 4.556 -0.000 0.000 0.363 194 H C -0.643 174.681 175.328 -0.006 0.000 1.131 194 H CA -0.599 55.444 56.048 -0.008 0.000 1.183 194 H CB 1.950 31.743 29.762 0.051 0.000 1.637 194 H HN 0.442 nan 8.280 nan 0.000 0.531 195 S N 3.053 118.753 115.700 0.000 0.000 2.572 195 S HA 0.059 4.529 4.470 -0.000 0.000 0.279 195 S C -0.449 174.238 174.600 0.145 0.000 1.341 195 S CA -0.351 57.826 58.200 -0.037 0.000 1.043 195 S CB -0.209 62.871 63.200 -0.200 0.000 0.887 195 S HN 0.437 nan 8.310 nan 0.000 0.516 196 Y N 1.114 121.496 120.300 0.137 0.000 2.480 196 Y HA 0.499 5.049 4.550 -0.000 0.000 0.338 196 Y C 0.749 176.715 175.900 0.111 0.000 1.220 196 Y CA -1.084 57.085 58.100 0.115 0.000 1.430 196 Y CB -0.612 37.893 38.460 0.074 0.000 1.311 196 Y HN 0.567 nan 8.280 nan 0.000 0.575 197 T N -1.426 113.335 114.554 0.344 0.000 2.905 197 T HA 0.665 5.015 4.350 -0.000 0.000 0.283 197 T C 1.162 175.976 174.700 0.190 0.000 1.031 197 T CA -0.601 61.643 62.100 0.240 0.000 1.002 197 T CB 1.336 70.296 68.868 0.154 0.000 1.200 197 T HN 0.907 nan 8.240 nan 0.000 0.560 198 A N 0.759 123.664 122.820 0.142 0.000 1.986 198 A HA -0.060 4.260 4.320 -0.000 0.000 0.220 198 A C 2.214 179.838 177.584 0.066 0.000 1.171 198 A CA 2.182 54.279 52.037 0.100 0.000 0.640 198 A CB -1.733 17.319 19.000 0.087 0.000 0.811 198 A HN 1.117 nan 8.150 nan 0.000 0.451 199 T N -2.530 112.059 114.554 0.058 0.000 3.252 199 T HA 0.231 4.581 4.350 -0.000 0.000 0.250 199 T C 0.567 175.286 174.700 0.030 0.000 1.123 199 T CA 0.169 62.290 62.100 0.035 0.000 1.006 199 T CB -0.162 68.720 68.868 0.022 0.000 0.992 199 T HN 0.573 nan 8.240 nan 0.000 0.547 200 Q N 0.189 120.010 119.800 0.035 0.000 2.306 200 Q HA 0.643 4.983 4.340 -0.000 0.000 0.269 200 Q C -1.080 174.903 176.000 -0.028 0.000 1.053 200 Q CA -1.095 54.714 55.803 0.011 0.000 0.879 200 Q CB 1.455 30.211 28.738 0.030 0.000 1.344 200 Q HN 0.036 nan 8.270 nan 0.000 0.464 201 K N -0.032 120.340 120.400 -0.048 0.000 2.221 201 K HA 0.205 4.525 4.320 -0.000 0.000 0.258 201 K C 0.587 177.129 176.600 -0.097 0.000 0.944 201 K CA -0.150 56.102 56.287 -0.059 0.000 0.823 201 K CB 1.448 33.926 32.500 -0.037 0.000 1.113 201 K HN 0.709 nan 8.250 nan 0.000 0.431 202 T N -1.392 113.105 114.554 -0.095 0.000 2.746 202 T HA -0.077 4.272 4.350 -0.000 0.000 0.267 202 T C 1.040 175.695 174.700 -0.076 0.000 1.039 202 T CA 1.171 63.208 62.100 -0.106 0.000 1.142 202 T CB -0.456 68.366 68.868 -0.076 0.000 0.866 202 T HN 0.313 nan 8.240 nan 0.000 0.444 203 V N -0.899 118.983 119.914 -0.053 0.000 3.158 203 V HA 0.629 4.749 4.120 -0.000 0.000 0.315 203 V C -1.330 174.742 176.094 -0.038 0.000 1.148 203 V CA -1.702 60.574 62.300 -0.041 0.000 1.042 203 V CB 1.340 33.143 31.823 -0.032 0.000 1.101 203 V HN 0.069 nan 8.190 nan 0.000 0.448 204 D N 1.361 121.742 120.400 -0.033 0.000 2.434 204 D HA 0.524 5.164 4.640 -0.000 0.000 0.252 204 D C 0.441 176.717 176.300 -0.040 0.000 1.185 204 D CA 1.430 55.410 54.000 -0.034 0.000 0.886 204 D CB 0.809 41.590 40.800 -0.033 0.000 1.148 204 D HN 1.105 nan 8.370 nan 0.000 0.483 205 G N 0.360 109.134 108.800 -0.042 0.000 2.911 205 G HA2 0.497 4.457 3.960 -0.000 0.000 0.299 205 G HA3 0.497 4.457 3.960 -0.000 0.000 0.299 205 G C -1.128 173.740 174.900 -0.054 0.000 1.283 205 G CA -0.692 44.382 45.100 -0.045 0.000 0.805 205 G HN 0.355 nan 8.290 nan 0.000 0.548 206 V N 0.820 120.706 119.914 -0.047 0.000 2.461 206 V HA 0.598 4.718 4.120 -0.000 0.000 0.275 206 V C 0.233 176.313 176.094 -0.025 0.000 1.047 206 V CA -0.110 62.160 62.300 -0.051 0.000 0.955 206 V CB 0.948 32.746 31.823 -0.042 0.000 0.988 206 V HN 0.691 nan 8.190 nan 0.000 0.471 207 S N 4.355 120.043 115.700 -0.019 0.000 2.536 207 S HA 0.451 4.921 4.470 -0.000 0.000 0.246 207 S C 0.206 174.853 174.600 0.079 0.000 1.077 207 S CA -0.559 57.661 58.200 0.032 0.000 1.091 207 S CB 0.797 64.026 63.200 0.048 0.000 1.148 207 S HN 0.592 nan 8.310 nan 0.000 0.447 208 L N 4.180 125.458 121.223 0.093 0.000 2.270 208 L HA 0.205 4.545 4.340 -0.000 0.000 0.210 208 L C 2.263 179.315 176.870 0.303 0.000 1.104 208 L CA 0.693 55.636 54.840 0.172 0.000 0.804 208 L CB -0.030 42.091 42.059 0.104 0.000 0.937 208 L HN 0.533 nan 8.230 nan 0.000 0.450 209 K N -0.808 119.702 120.400 0.182 0.000 2.137 209 K HA 0.003 4.323 4.320 -0.000 0.000 0.202 209 K C 0.031 176.692 176.600 0.102 0.000 1.052 209 K CA 0.587 56.944 56.287 0.117 0.000 0.961 209 K CB 0.127 32.663 32.500 0.060 0.000 0.741 209 K HN 0.039 nan 8.250 nan 0.000 0.452 210 D N -1.096 119.391 120.400 0.144 0.000 2.549 210 D HA 0.087 4.727 4.640 -0.000 0.000 0.251 210 D C 0.048 176.511 176.300 0.272 0.000 1.153 210 D CA -0.589 53.488 54.000 0.128 0.000 0.861 210 D CB 0.622 41.454 40.800 0.053 0.000 1.207 210 D HN -0.102 nan 8.370 nan 0.000 0.543 211 W N 3.154 124.448 121.300 -0.010 0.000 2.355 211 W HA -0.026 4.634 4.660 -0.000 0.000 0.309 211 W C 1.938 178.455 176.519 -0.004 0.000 1.206 211 W CA 0.520 57.861 57.345 -0.006 0.000 1.284 211 W CB -0.399 29.058 29.460 -0.005 0.000 1.145 211 W HN 0.489 nan 8.180 nan 0.000 0.502 212 R N -0.692 119.947 120.500 0.232 0.000 2.120 212 R HA -0.058 4.282 4.340 -0.000 0.000 0.234 212 R C 2.316 178.671 176.300 0.091 0.000 1.123 212 R CA 1.383 57.563 56.100 0.133 0.000 0.975 212 R CB -1.326 29.032 30.300 0.097 0.000 0.866 212 R HN 0.228 nan 8.270 nan 0.000 0.446 213 G N 0.463 109.314 108.800 0.086 0.000 2.586 213 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.215 213 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.215 213 G C 1.201 176.126 174.900 0.040 0.000 1.128 213 G CA 0.671 45.806 45.100 0.057 0.000 0.774 213 G HN 0.458 nan 8.290 nan 0.000 0.543 214 G N -0.377 108.445 108.800 0.037 0.000 3.088 214 G HA2 0.134 4.094 3.960 -0.000 0.000 0.217 214 G HA3 0.134 4.094 3.960 -0.000 0.000 0.217 214 G C 0.898 175.795 174.900 -0.005 0.000 1.159 214 G CA -0.533 44.570 45.100 0.006 0.000 0.760 214 G HN 0.138 nan 8.290 nan 0.000 0.550 215 R N 0.637 121.143 120.500 0.010 0.000 2.679 215 R HA 0.402 4.742 4.340 -0.000 0.000 0.269 215 R C 0.453 176.748 176.300 -0.008 0.000 1.076 215 R CA -0.246 55.856 56.100 0.004 0.000 1.160 215 R CB 0.438 30.753 30.300 0.026 0.000 1.054 215 R HN 0.098 nan 8.270 nan 0.000 0.507 216 A N 1.635 124.445 122.820 -0.017 0.000 2.553 216 A HA 0.190 4.510 4.320 -0.000 0.000 0.258 216 A C 1.365 178.926 177.584 -0.038 0.000 1.069 216 A CA 0.726 52.740 52.037 -0.038 0.000 0.767 216 A CB -0.022 18.961 19.000 -0.030 0.000 0.997 216 A HN 0.841 nan 8.150 nan 0.000 0.512 217 A N 3.164 125.928 122.820 -0.094 0.000 1.902 217 A HA 0.186 4.505 4.320 -0.000 0.000 0.217 217 A C 1.982 179.530 177.584 -0.060 0.000 1.181 217 A CA 1.837 53.807 52.037 -0.112 0.000 0.623 217 A CB -0.390 18.429 19.000 -0.303 0.000 0.818 217 A HN 1.770 nan 8.150 nan 0.000 0.443 218 A N -1.412 121.324 122.820 -0.140 0.000 2.415 218 A HA 0.501 4.821 4.320 -0.000 0.000 0.248 218 A C 0.911 178.526 177.584 0.051 0.000 1.299 218 A CA 0.783 52.818 52.037 -0.003 0.000 0.899 218 A CB -0.042 18.910 19.000 -0.080 0.000 0.997 218 A HN 0.954 nan 8.150 nan 0.000 0.506 219 V N -0.615 119.320 119.914 0.036 0.000 3.663 219 V HA 0.279 4.399 4.120 -0.000 0.000 0.353 219 V C -1.142 174.976 176.094 0.039 0.000 1.551 219 V CA -0.243 62.077 62.300 0.035 0.000 1.331 219 V CB -0.244 31.587 31.823 0.013 0.000 1.059 219 V HN 0.513 nan 8.190 nan 0.000 0.502 220 N N 0.364 119.097 118.700 0.056 0.000 2.329 220 N HA 0.547 5.287 4.740 -0.000 0.000 0.282 220 N C -1.206 174.357 175.510 0.088 0.000 1.198 220 N CA -0.386 52.702 53.050 0.062 0.000 0.790 220 N CB 2.759 41.281 38.487 0.058 0.000 1.579 220 N HN 0.120 nan 8.380 nan 0.000 0.475 221 I N 2.228 122.851 120.570 0.089 0.000 2.297 221 I HA 0.344 4.513 4.170 -0.000 0.000 0.291 221 I C -0.019 176.203 176.117 0.175 0.000 1.033 221 I CA -0.303 61.071 61.300 0.124 0.000 1.253 221 I CB 0.642 38.677 38.000 0.058 0.000 1.396 221 I HN 0.272 nan 8.210 nan 0.000 0.476 222 I N 9.192 129.877 120.570 0.191 0.000 2.306 222 I HA 0.282 4.452 4.170 -0.000 0.000 0.288 222 I C -2.187 174.037 176.117 0.178 0.000 1.036 222 I CA -1.914 59.481 61.300 0.158 0.000 1.221 222 I CB 0.851 38.920 38.000 0.115 0.000 1.385 222 I HN 0.223 nan 8.210 nan 0.000 0.472 223 P HA 0.120 nan 4.420 nan 0.000 0.268 223 P C -0.345 176.883 177.300 -0.120 0.000 1.205 223 P CA 0.103 63.136 63.100 -0.112 0.000 0.771 223 P CB 0.969 32.587 31.700 -0.137 0.000 0.858 224 S N 0.437 116.013 115.700 -0.206 0.000 2.815 224 S HA 0.652 5.122 4.470 -0.000 0.000 0.296 224 S C -0.758 173.753 174.600 -0.149 0.000 1.224 224 S CA -0.606 57.518 58.200 -0.127 0.000 0.938 224 S CB 0.574 63.735 63.200 -0.065 0.000 1.285 224 S HN 0.434 nan 8.310 nan 0.000 0.549 225 T N -0.583 113.910 114.554 -0.103 0.000 2.929 225 T HA 0.715 5.065 4.350 -0.000 0.000 0.284 225 T C -0.111 174.538 174.700 -0.085 0.000 1.014 225 T CA -0.467 61.578 62.100 -0.092 0.000 1.051 225 T CB 1.410 70.237 68.868 -0.069 0.000 1.028 225 T HN 0.806 nan 8.240 nan 0.000 0.485 226 T N -0.337 114.176 114.554 -0.067 0.000 2.940 226 T HA 0.598 4.948 4.350 -0.000 0.000 0.288 226 T C 1.429 176.108 174.700 -0.035 0.000 1.033 226 T CA -0.047 62.024 62.100 -0.049 0.000 1.033 226 T CB 1.002 69.858 68.868 -0.020 0.000 1.079 226 T HN 0.817 nan 8.240 nan 0.000 0.496 227 G N 0.757 109.541 108.800 -0.026 0.000 2.494 227 G HA2 0.199 4.159 3.960 -0.000 0.000 0.216 227 G HA3 0.199 4.159 3.960 -0.000 0.000 0.216 227 G C 1.415 176.309 174.900 -0.009 0.000 1.140 227 G CA 0.592 45.681 45.100 -0.018 0.000 0.801 227 G HN 0.853 nan 8.290 nan 0.000 0.536 228 A N 0.722 123.538 122.820 -0.007 0.000 2.235 228 A HA 0.556 4.876 4.320 -0.000 0.000 0.208 228 A C 2.455 180.031 177.584 -0.012 0.000 1.172 228 A CA 1.371 53.401 52.037 -0.011 0.000 0.786 228 A CB -0.274 18.716 19.000 -0.016 0.000 0.804 228 A HN 0.499 nan 8.150 nan 0.000 0.479 229 A N 0.271 123.083 122.820 -0.013 0.000 1.929 229 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 229 A C 2.070 179.646 177.584 -0.012 0.000 1.176 229 A CA 1.707 53.736 52.037 -0.014 0.000 0.628 229 A CB -0.157 18.831 19.000 -0.020 0.000 0.816 229 A HN 0.517 nan 8.150 nan 0.000 0.444 230 K N -0.436 119.957 120.400 -0.011 0.000 2.056 230 K HA 0.303 4.623 4.320 -0.000 0.000 0.205 230 K C 2.297 178.893 176.600 -0.008 0.000 1.035 230 K CA 0.817 57.100 56.287 -0.008 0.000 0.955 230 K CB -0.390 32.107 32.500 -0.005 0.000 0.769 230 K HN 0.270 nan 8.250 nan 0.000 0.447 231 A N 1.214 124.030 122.820 -0.007 0.000 1.997 231 A HA -0.179 4.140 4.320 -0.000 0.000 0.221 231 A C 2.303 179.877 177.584 -0.016 0.000 1.172 231 A CA 1.774 53.806 52.037 -0.008 0.000 0.645 231 A CB -0.894 18.106 19.000 -0.001 0.000 0.813 231 A HN 0.167 nan 8.150 nan 0.000 0.454 232 V N -0.393 119.510 119.914 -0.019 0.000 2.970 232 V HA -0.014 4.106 4.120 -0.000 0.000 0.260 232 V C 2.206 178.287 176.094 -0.021 0.000 1.100 232 V CA 1.935 64.221 62.300 -0.024 0.000 1.122 232 V CB -0.437 31.370 31.823 -0.026 0.000 0.721 232 V HN 0.560 nan 8.190 nan 0.000 0.483 233 G N -0.990 107.801 108.800 -0.015 0.000 2.453 233 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.215 233 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.215 233 G C 1.507 176.399 174.900 -0.013 0.000 1.147 233 G CA 0.678 45.772 45.100 -0.011 0.000 0.802 233 G HN 0.453 nan 8.290 nan 0.000 0.535 234 M N 0.176 119.767 119.600 -0.016 0.000 2.117 234 M HA -0.040 4.440 4.480 -0.000 0.000 0.262 234 M C 2.553 178.833 176.300 -0.033 0.000 1.065 234 M CA 1.025 56.313 55.300 -0.019 0.000 1.114 234 M CB -0.192 32.398 32.600 -0.017 0.000 1.361 234 M HN 0.112 nan 8.290 nan 0.000 0.408 235 V N -0.027 119.862 119.914 -0.042 0.000 2.379 235 V HA -0.031 4.089 4.120 -0.000 0.000 0.243 235 V C 1.050 177.107 176.094 -0.061 0.000 1.035 235 V CA 1.044 63.305 62.300 -0.066 0.000 1.035 235 V CB 0.026 31.806 31.823 -0.072 0.000 0.673 235 V HN 0.315 nan 8.190 nan 0.000 0.457 236 I N 0.928 121.475 120.570 -0.039 0.000 2.428 236 I HA 0.246 4.415 4.170 -0.000 0.000 0.279 236 I C -1.960 174.152 176.117 -0.008 0.000 1.040 236 I CA -1.601 59.687 61.300 -0.020 0.000 1.171 236 I CB 1.740 39.734 38.000 -0.009 0.000 1.312 236 I HN 0.103 nan 8.210 nan 0.000 0.470 237 P HA -0.091 nan 4.420 nan 0.000 0.225 237 P C 1.253 178.558 177.300 0.008 0.000 1.148 237 P CA 1.002 64.104 63.100 0.003 0.000 0.779 237 P CB 0.248 31.952 31.700 0.007 0.000 0.780 238 S N -0.862 114.845 115.700 0.012 0.000 2.383 238 S HA -0.113 4.357 4.470 -0.000 0.000 0.227 238 S C 1.793 176.399 174.600 0.011 0.000 1.026 238 S CA 1.844 60.053 58.200 0.015 0.000 0.981 238 S CB -1.463 61.749 63.200 0.020 0.000 0.818 238 S HN 0.366 nan 8.310 nan 0.000 0.472 239 T N -0.122 114.435 114.554 0.005 0.000 3.194 239 T HA 0.192 4.541 4.350 -0.000 0.000 0.251 239 T C 0.284 174.985 174.700 0.002 0.000 1.132 239 T CA -0.086 62.014 62.100 0.001 0.000 1.028 239 T CB -0.509 68.355 68.868 -0.008 0.000 0.976 239 T HN 0.107 nan 8.240 nan 0.000 0.535 240 K N 1.716 122.118 120.400 0.004 0.000 2.319 240 K HA 0.319 4.639 4.320 -0.000 0.000 0.277 240 K C 1.350 177.954 176.600 0.007 0.000 1.111 240 K CA 0.721 57.011 56.287 0.005 0.000 1.093 240 K CB -0.464 32.039 32.500 0.006 0.000 0.910 240 K HN 0.516 nan 8.250 nan 0.000 0.452 241 G N 2.888 111.691 108.800 0.005 0.000 2.176 241 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.253 241 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.253 241 G C 0.806 175.712 174.900 0.011 0.000 0.979 241 G CA 0.306 45.410 45.100 0.007 0.000 0.641 241 G HN 0.600 nan 8.290 nan 0.000 0.530 242 K N -1.128 119.279 120.400 0.012 0.000 2.284 242 K HA 0.421 4.741 4.320 -0.000 0.000 0.198 242 K C 0.595 177.205 176.600 0.016 0.000 1.048 242 K CA 0.571 56.869 56.287 0.017 0.000 0.987 242 K CB 0.452 32.964 32.500 0.020 0.000 0.800 242 K HN 0.362 nan 8.250 nan 0.000 0.486 243 L N 0.278 121.506 121.223 0.008 0.000 2.386 243 L HA 0.425 4.765 4.340 -0.000 0.000 0.271 243 L C -0.737 176.133 176.870 0.001 0.000 0.993 243 L CA -0.020 54.824 54.840 0.005 0.000 0.819 243 L CB 2.240 44.297 42.059 -0.003 0.000 1.294 243 L HN -0.147 nan 8.230 nan 0.000 0.414 244 T N 2.298 116.853 114.554 0.003 0.000 2.778 244 T HA 0.956 5.306 4.350 -0.000 0.000 0.293 244 T C -0.728 173.971 174.700 -0.002 0.000 1.144 244 T CA -0.039 62.060 62.100 -0.003 0.000 1.010 244 T CB 1.539 70.404 68.868 -0.005 0.000 1.325 244 T HN 1.109 nan 8.240 nan 0.000 0.515 245 G N 0.661 109.454 108.800 -0.011 0.000 2.489 245 G HA2 0.616 4.576 3.960 -0.000 0.000 0.305 245 G HA3 0.616 4.576 3.960 -0.000 0.000 0.305 245 G C -1.478 173.399 174.900 -0.038 0.000 1.311 245 G CA -0.330 44.763 45.100 -0.012 0.000 0.813 245 G HN 1.022 nan 8.290 nan 0.000 0.480 246 M N -1.423 118.145 119.600 -0.053 0.000 2.755 246 M HA 0.862 5.342 4.480 -0.000 0.000 0.273 246 M C -1.054 175.177 176.300 -0.115 0.000 1.278 246 M CA -0.944 54.283 55.300 -0.122 0.000 0.819 246 M CB 1.860 34.328 32.600 -0.219 0.000 1.694 246 M HN 0.824 nan 8.290 nan 0.000 0.460 247 S N -0.156 115.433 115.700 -0.186 0.000 2.566 247 S HA 0.858 5.328 4.470 -0.000 0.000 0.298 247 S C -1.982 172.512 174.600 -0.176 0.000 1.083 247 S CA -0.506 57.641 58.200 -0.087 0.000 0.978 247 S CB 1.244 64.401 63.200 -0.071 0.000 1.073 247 S HN 0.531 nan 8.310 nan 0.000 0.491 248 F N 3.202 123.180 119.950 0.045 0.000 2.499 248 F HA 0.515 5.042 4.527 -0.000 0.000 0.333 248 F C 0.527 176.368 175.800 0.067 0.000 1.138 248 F CA -0.787 57.239 58.000 0.044 0.000 0.945 248 F CB 1.485 40.506 39.000 0.036 0.000 1.181 248 F HN 0.337 nan 8.300 nan 0.000 0.435 249 R N 3.365 124.014 120.500 0.248 0.000 2.265 249 R HA 0.568 4.908 4.340 -0.000 0.000 0.314 249 R C -0.479 175.946 176.300 0.210 0.000 1.053 249 R CA -0.408 55.817 56.100 0.209 0.000 0.931 249 R CB 1.268 31.664 30.300 0.160 0.000 1.024 249 R HN 0.515 nan 8.270 nan 0.000 0.457 250 V N 0.562 120.586 119.914 0.184 0.000 3.103 250 V HA 0.522 4.642 4.120 -0.000 0.000 0.318 250 V C -2.266 173.933 176.094 0.176 0.000 1.114 250 V CA -2.651 59.735 62.300 0.144 0.000 1.020 250 V CB 2.021 33.893 31.823 0.081 0.000 1.085 250 V HN 0.443 nan 8.190 nan 0.000 0.446 251 P HA 0.161 nan 4.420 nan 0.000 0.261 251 P C -0.104 177.265 177.300 0.114 0.000 1.650 251 P CA 0.500 63.749 63.100 0.249 0.000 0.846 251 P CB -0.864 30.944 31.700 0.180 0.000 1.758 252 T N -3.856 110.622 114.554 -0.127 0.000 2.863 252 T HA 0.429 4.779 4.350 -0.000 0.000 0.285 252 T C -2.204 172.074 174.700 -0.703 0.000 1.009 252 T CA -2.478 59.455 62.100 -0.278 0.000 0.989 252 T CB 2.428 71.204 68.868 -0.152 0.000 1.004 252 T HN -0.182 nan 8.240 nan 0.000 0.455 253 P HA 0.213 nan 4.420 nan 0.000 0.231 253 P C -0.264 176.837 177.300 -0.332 0.000 1.168 253 P CA 0.762 63.475 63.100 -0.644 0.000 0.779 253 P CB 0.176 31.729 31.700 -0.245 0.000 0.844 254 D N -1.610 118.636 120.400 -0.255 0.000 2.706 254 D HA 0.386 5.026 4.640 -0.000 0.000 0.225 254 D C -1.512 174.697 176.300 -0.152 0.000 1.241 254 D CA -0.336 53.568 54.000 -0.161 0.000 0.784 254 D CB 1.583 42.308 40.800 -0.124 0.000 1.521 254 D HN -0.251 nan 8.370 nan 0.000 0.461 255 V N 0.899 120.721 119.914 -0.153 0.000 3.249 255 V HA 0.121 4.241 4.120 -0.000 0.000 0.469 255 V C -0.478 175.440 176.094 -0.293 0.000 0.682 255 V CA -0.211 61.988 62.300 -0.169 0.000 2.009 255 V CB -0.663 31.130 31.823 -0.049 0.000 2.470 255 V HN 0.701 nan 8.190 nan 0.000 0.498 256 S N 1.223 116.584 115.700 -0.564 0.000 2.720 256 S HA 0.921 5.391 4.470 -0.000 0.000 0.287 256 S C -0.738 173.394 174.600 -0.779 0.000 1.168 256 S CA -0.227 57.550 58.200 -0.704 0.000 0.832 256 S CB 2.444 64.988 63.200 -1.093 0.000 1.166 256 S HN 2.012 nan 8.310 nan 0.000 0.493 257 V N 1.561 121.124 119.914 -0.585 0.000 2.668 257 V HA 0.612 4.732 4.120 -0.000 0.000 0.304 257 V C -0.960 175.036 176.094 -0.163 0.000 1.071 257 V CA -0.441 61.522 62.300 -0.562 0.000 0.894 257 V CB 1.427 32.494 31.823 -1.261 0.000 1.008 257 V HN 0.723 nan 8.190 nan 0.000 0.425 258 V N 4.982 124.942 119.914 0.076 0.000 3.003 258 V HA 0.505 4.625 4.120 -0.000 0.000 0.305 258 V C -0.045 176.026 176.094 -0.039 0.000 1.078 258 V CA 0.074 62.421 62.300 0.077 0.000 1.083 258 V CB 1.628 33.505 31.823 0.090 0.000 1.039 258 V HN 1.026 nan 8.190 nan 0.000 0.481 259 D N 2.594 122.997 120.400 0.005 0.000 2.411 259 D HA 0.171 4.810 4.640 -0.000 0.000 0.239 259 D C -1.219 175.111 176.300 0.050 0.000 1.307 259 D CA -0.500 53.503 54.000 0.005 0.000 0.930 259 D CB 1.019 41.808 40.800 -0.018 0.000 1.395 259 D HN 0.301 nan 8.370 nan 0.000 0.536 260 L N 2.436 123.704 121.223 0.076 0.000 2.331 260 L HA 0.563 4.903 4.340 -0.000 0.000 0.278 260 L C -0.507 176.454 176.870 0.151 0.000 1.106 260 L CA 0.463 55.370 54.840 0.111 0.000 0.824 260 L CB 1.355 43.483 42.059 0.116 0.000 1.142 260 L HN 0.263 nan 8.230 nan 0.000 0.443 261 T N 7.111 121.722 114.554 0.096 0.000 2.833 261 T HA 0.579 4.928 4.350 -0.000 0.000 0.297 261 T C -0.787 173.866 174.700 -0.077 0.000 1.015 261 T CA -0.112 61.967 62.100 -0.036 0.000 0.963 261 T CB 0.105 68.929 68.868 -0.073 0.000 0.955 261 T HN 0.434 nan 8.240 nan 0.000 0.449 262 F N 0.770 120.549 119.950 -0.284 0.000 2.620 262 F HA 0.802 5.328 4.527 -0.000 0.000 0.320 262 F C -0.460 175.114 175.800 -0.375 0.000 1.069 262 F CA -1.809 56.036 58.000 -0.259 0.000 0.953 262 F CB 1.481 40.431 39.000 -0.085 0.000 1.322 262 F HN 0.288 nan 8.300 nan 0.000 0.479 263 R N 1.975 122.414 120.500 -0.101 0.000 2.337 263 R HA 0.748 5.088 4.340 -0.000 0.000 0.319 263 R C -0.566 175.864 176.300 0.216 0.000 0.954 263 R CA -0.684 55.351 56.100 -0.109 0.000 0.840 263 R CB 1.145 31.417 30.300 -0.046 0.000 1.164 263 R HN 1.092 nan 8.270 nan 0.000 0.472 264 A N 2.768 125.782 122.820 0.322 0.000 2.386 264 A HA 0.116 4.436 4.320 -0.000 0.000 0.246 264 A C 1.003 178.751 177.584 0.273 0.000 1.089 264 A CA -0.105 52.204 52.037 0.454 0.000 0.790 264 A CB 0.581 19.942 19.000 0.601 0.000 1.042 264 A HN 0.856 nan 8.150 nan 0.000 0.497 265 T N 0.277 114.976 114.554 0.243 0.000 2.770 265 T HA -0.015 4.335 4.350 -0.000 0.000 0.263 265 T C 1.174 175.958 174.700 0.140 0.000 1.039 265 T CA 1.737 63.931 62.100 0.157 0.000 1.142 265 T CB -0.182 68.761 68.868 0.125 0.000 0.868 265 T HN 0.821 nan 8.240 nan 0.000 0.435 266 R N 0.768 121.369 120.500 0.167 0.000 2.843 266 R HA 0.502 4.842 4.340 -0.000 0.000 0.232 266 R C -1.196 175.214 176.300 0.184 0.000 1.305 266 R CA -0.891 55.292 56.100 0.138 0.000 1.096 266 R CB 0.621 30.977 30.300 0.092 0.000 1.455 266 R HN -0.055 nan 8.270 nan 0.000 0.520 267 D N 0.319 120.807 120.400 0.148 0.000 2.277 267 D HA 0.234 4.874 4.640 -0.000 0.000 0.249 267 D C -0.505 175.915 176.300 0.200 0.000 1.134 267 D CA 0.254 54.357 54.000 0.172 0.000 0.863 267 D CB 1.976 42.846 40.800 0.116 0.000 1.143 267 D HN 0.474 nan 8.370 nan 0.000 0.458 268 T N -0.249 114.475 114.554 0.283 0.000 2.618 268 T HA 0.575 4.924 4.350 -0.000 0.000 0.293 268 T C -1.228 173.612 174.700 0.233 0.000 1.093 268 T CA -0.420 61.834 62.100 0.256 0.000 1.061 268 T CB 1.261 70.339 68.868 0.349 0.000 1.498 268 T HN 0.387 nan 8.240 nan 0.000 0.494 269 S N -0.056 115.684 115.700 0.067 0.000 2.618 269 S HA 0.560 5.030 4.470 -0.000 0.000 0.277 269 S C 0.514 174.962 174.600 -0.254 0.000 1.138 269 S CA -0.652 57.564 58.200 0.027 0.000 0.844 269 S CB 1.265 64.504 63.200 0.066 0.000 1.127 269 S HN 0.618 nan 8.310 nan 0.000 0.474 270 I N 1.120 121.602 120.570 -0.147 0.000 2.676 270 I HA 0.019 4.189 4.170 -0.000 0.000 0.259 270 I C 2.016 178.065 176.117 -0.113 0.000 1.194 270 I CA 1.486 62.664 61.300 -0.203 0.000 1.473 270 I CB -0.552 37.460 38.000 0.019 0.000 1.096 270 I HN 0.753 nan 8.210 nan 0.000 0.443 271 Q N 0.011 119.782 119.800 -0.048 0.000 2.187 271 Q HA -0.075 4.265 4.340 -0.000 0.000 0.199 271 Q C 2.082 178.060 176.000 -0.035 0.000 0.957 271 Q CA 1.162 56.951 55.803 -0.023 0.000 0.857 271 Q CB -0.232 28.509 28.738 0.005 0.000 0.929 271 Q HN 0.500 nan 8.270 nan 0.000 0.453 272 E N 0.337 120.521 120.200 -0.028 0.000 2.051 272 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 272 E C 1.820 178.411 176.600 -0.015 0.000 0.991 272 E CA 1.058 57.483 56.400 0.043 0.000 0.799 272 E CB -0.101 29.692 29.700 0.155 0.000 0.748 272 E HN 0.346 nan 8.360 nan 0.000 0.449 273 I N 0.918 121.312 120.570 -0.293 0.000 2.226 273 I HA -0.253 3.916 4.170 -0.000 0.000 0.245 273 I C 2.234 178.142 176.117 -0.349 0.000 1.100 273 I CA 1.303 62.262 61.300 -0.568 0.000 1.374 273 I CB -0.193 37.365 38.000 -0.737 0.000 1.057 273 I HN 0.108 nan 8.210 nan 0.000 0.413 274 D N 0.868 121.146 120.400 -0.203 0.000 2.144 274 D HA -0.201 4.439 4.640 -0.000 0.000 0.199 274 D C 2.169 178.371 176.300 -0.163 0.000 0.984 274 D CA 1.432 55.365 54.000 -0.112 0.000 0.834 274 D CB 0.177 40.984 40.800 0.013 0.000 0.955 274 D HN 0.185 nan 8.370 nan 0.000 0.465 275 K N -0.119 120.212 120.400 -0.115 0.000 2.031 275 K HA 0.036 4.356 4.320 -0.000 0.000 0.205 275 K C 2.254 178.793 176.600 -0.103 0.000 1.049 275 K CA 0.915 57.143 56.287 -0.100 0.000 0.939 275 K CB -0.141 32.340 32.500 -0.033 0.000 0.717 275 K HN 0.105 nan 8.250 nan 0.000 0.438 276 A N 1.575 124.371 122.820 -0.039 0.000 1.940 276 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 276 A C 2.114 179.638 177.584 -0.100 0.000 1.176 276 A CA 1.444 53.493 52.037 0.019 0.000 0.631 276 A CB -0.661 18.488 19.000 0.247 0.000 0.814 276 A HN 0.183 nan 8.150 nan 0.000 0.446 277 I N -0.874 119.547 120.570 -0.247 0.000 2.193 277 I HA -0.233 3.937 4.170 -0.000 0.000 0.240 277 I C 2.449 178.399 176.117 -0.278 0.000 1.084 277 I CA 1.531 62.626 61.300 -0.343 0.000 1.365 277 I CB -0.366 37.221 38.000 -0.689 0.000 1.064 277 I HN 0.263 nan 8.210 nan 0.000 0.410 278 K N 0.812 120.988 120.400 -0.374 0.000 2.113 278 K HA -0.249 4.071 4.320 -0.000 0.000 0.208 278 K C 2.169 178.685 176.600 -0.139 0.000 1.047 278 K CA 1.394 57.362 56.287 -0.533 0.000 0.928 278 K CB -0.168 31.770 32.500 -0.936 0.000 0.716 278 K HN 0.225 nan 8.250 nan 0.000 0.446 279 K N 0.984 121.309 120.400 -0.124 0.000 1.973 279 K HA -0.153 4.167 4.320 -0.000 0.000 0.212 279 K C 2.206 178.762 176.600 -0.074 0.000 1.047 279 K CA 1.440 57.701 56.287 -0.043 0.000 0.937 279 K CB -0.233 32.252 32.500 -0.025 0.000 0.721 279 K HN 0.115 nan 8.250 nan 0.000 0.440 280 A N 1.084 123.789 122.820 -0.192 0.000 1.997 280 A HA -0.201 4.119 4.320 -0.000 0.000 0.221 280 A C 2.263 179.628 177.584 -0.365 0.000 1.172 280 A CA 2.229 53.952 52.037 -0.524 0.000 0.645 280 A CB -0.775 17.877 19.000 -0.582 0.000 0.813 280 A HN 0.559 nan 8.150 nan 0.000 0.454 281 A N -1.330 121.427 122.820 -0.105 0.000 2.014 281 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 281 A C 2.033 179.665 177.584 0.081 0.000 1.163 281 A CA 1.498 53.572 52.037 0.062 0.000 0.652 281 A CB -0.294 18.927 19.000 0.370 0.000 0.808 281 A HN 0.687 nan 8.150 nan 0.000 0.449 282 Q N -1.132 118.720 119.800 0.086 0.000 2.391 282 Q HA 0.015 4.355 4.340 -0.000 0.000 0.211 282 Q C 1.895 177.918 176.000 0.039 0.000 0.908 282 Q CA 1.171 57.022 55.803 0.080 0.000 0.920 282 Q CB 0.276 29.088 28.738 0.124 0.000 1.056 282 Q HN 0.838 nan 8.270 nan 0.000 0.523 283 T N -1.511 113.047 114.554 0.007 0.000 3.555 283 T HA -0.061 4.289 4.350 -0.000 0.000 0.201 283 T C 1.590 176.331 174.700 0.068 0.000 0.850 283 T CA 0.332 62.462 62.100 0.049 0.000 1.646 283 T CB -0.902 68.027 68.868 0.102 0.000 1.774 283 T HN 0.308 nan 8.240 nan 0.000 0.447 284 Y N 0.275 120.593 120.300 0.030 0.000 2.511 284 Y HA 0.521 5.071 4.550 -0.000 0.000 0.279 284 Y C 1.767 177.695 175.900 0.046 0.000 1.157 284 Y CA -0.257 57.862 58.100 0.032 0.000 1.300 284 Y CB -0.328 38.146 38.460 0.023 0.000 1.052 284 Y HN 0.051 nan 8.280 nan 0.000 0.529 285 M N 0.762 120.253 119.600 -0.182 0.000 2.346 285 M HA 0.179 4.658 4.480 -0.000 0.000 0.280 285 M C 0.127 176.411 176.300 -0.027 0.000 1.075 285 M CA -0.160 55.086 55.300 -0.090 0.000 0.989 285 M CB -0.160 32.311 32.600 -0.214 0.000 1.447 285 M HN 0.123 nan 8.290 nan 0.000 0.511 286 K N 1.223 121.617 120.400 -0.010 0.000 2.430 286 K HA 0.190 4.510 4.320 -0.000 0.000 0.280 286 K C 1.092 177.703 176.600 0.017 0.000 1.063 286 K CA 1.260 57.553 56.287 0.010 0.000 1.071 286 K CB 0.061 32.572 32.500 0.019 0.000 0.899 286 K HN 0.533 nan 8.250 nan 0.000 0.473 287 G N 3.706 112.516 108.800 0.017 0.000 2.307 287 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.210 287 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.210 287 G C 0.540 175.456 174.900 0.025 0.000 1.005 287 G CA 0.060 45.171 45.100 0.020 0.000 0.634 287 G HN 0.501 nan 8.290 nan 0.000 0.496 288 I N 0.496 121.081 120.570 0.025 0.000 2.834 288 I HA 0.430 4.599 4.170 -0.000 0.000 0.239 288 I C 1.670 177.816 176.117 0.047 0.000 1.073 288 I CA 0.234 61.550 61.300 0.027 0.000 1.459 288 I CB -1.237 36.774 38.000 0.018 0.000 1.288 288 I HN 0.165 nan 8.210 nan 0.000 0.455 289 L N 0.429 121.677 121.223 0.041 0.000 2.418 289 L HA 0.544 4.884 4.340 -0.000 0.000 0.265 289 L C 0.203 177.131 176.870 0.097 0.000 1.143 289 L CA -0.070 54.810 54.840 0.067 0.000 0.809 289 L CB 1.395 43.470 42.059 0.026 0.000 1.124 289 L HN 0.298 nan 8.230 nan 0.000 0.456 290 G N 1.694 110.593 108.800 0.165 0.000 2.708 290 G HA2 0.649 4.609 3.960 -0.000 0.000 0.289 290 G HA3 0.649 4.609 3.960 -0.000 0.000 0.289 290 G C -1.736 173.374 174.900 0.350 0.000 1.416 290 G CA -0.483 44.719 45.100 0.170 0.000 0.829 290 G HN 0.549 nan 8.290 nan 0.000 0.480 291 F N -1.967 118.081 119.950 0.164 0.000 2.685 291 F HA 0.889 5.416 4.527 -0.000 0.000 0.315 291 F C -0.721 175.168 175.800 0.148 0.000 1.126 291 F CA -1.144 56.985 58.000 0.215 0.000 0.950 291 F CB 1.970 41.137 39.000 0.278 0.000 1.360 291 F HN 0.681 nan 8.300 nan 0.000 0.469 292 T N -0.283 114.490 114.554 0.365 0.000 2.933 292 T HA 0.318 4.668 4.350 -0.000 0.000 0.305 292 T C -0.960 173.893 174.700 0.254 0.000 1.092 292 T CA -0.418 61.797 62.100 0.190 0.000 1.008 292 T CB 1.647 70.598 68.868 0.138 0.000 1.102 292 T HN 0.794 nan 8.240 nan 0.000 0.469 293 D N 2.107 122.617 120.400 0.184 0.000 2.398 293 D HA 0.193 4.833 4.640 -0.000 0.000 0.210 293 D C 0.328 176.671 176.300 0.071 0.000 1.094 293 D CA 0.225 54.315 54.000 0.150 0.000 0.839 293 D CB 0.900 41.800 40.800 0.166 0.000 0.963 293 D HN 0.632 nan 8.370 nan 0.000 0.506 294 E N 0.757 120.980 120.200 0.040 0.000 2.254 294 E HA 0.186 4.536 4.350 -0.000 0.000 0.261 294 E C 0.038 176.648 176.600 0.016 0.000 1.051 294 E CA -0.502 55.900 56.400 0.003 0.000 0.902 294 E CB 1.150 30.819 29.700 -0.051 0.000 1.168 294 E HN -0.081 nan 8.360 nan 0.000 0.423 295 E N 1.753 121.951 120.200 -0.003 0.000 2.122 295 E HA 0.167 4.516 4.350 -0.000 0.000 0.288 295 E C -0.492 176.099 176.600 -0.015 0.000 1.260 295 E CA 0.004 56.411 56.400 0.012 0.000 1.344 295 E CB -0.244 29.459 29.700 0.005 0.000 1.337 295 E HN 0.266 nan 8.360 nan 0.000 0.484 296 L N 1.168 122.382 121.223 -0.015 0.000 2.343 296 L HA 0.424 4.764 4.340 -0.000 0.000 0.275 296 L C 0.712 177.539 176.870 -0.070 0.000 1.056 296 L CA -1.058 53.717 54.840 -0.109 0.000 0.804 296 L CB 1.215 43.107 42.059 -0.278 0.000 1.203 296 L HN 0.025 nan 8.230 nan 0.000 0.440 297 V N -1.093 118.730 119.914 -0.151 0.000 3.302 297 V HA 0.381 4.501 4.120 -0.000 0.000 0.316 297 V C 1.226 177.080 176.094 -0.401 0.000 1.111 297 V CA 0.094 62.290 62.300 -0.173 0.000 1.029 297 V CB 1.384 33.169 31.823 -0.065 0.000 1.170 297 V HN 0.940 nan 8.190 nan 0.000 0.452 298 S N 0.714 116.177 115.700 -0.395 0.000 2.374 298 S HA -0.189 4.280 4.470 -0.000 0.000 0.227 298 S C 1.849 176.378 174.600 -0.118 0.000 1.037 298 S CA 1.650 59.643 58.200 -0.346 0.000 1.024 298 S CB -1.174 62.033 63.200 0.012 0.000 0.861 298 S HN 1.750 nan 8.310 nan 0.000 0.456 299 A N 1.590 124.330 122.820 -0.133 0.000 2.216 299 A HA -0.011 4.309 4.320 -0.000 0.000 0.214 299 A C 1.510 178.967 177.584 -0.211 0.000 1.160 299 A CA 1.210 53.159 52.037 -0.146 0.000 0.725 299 A CB -0.497 18.420 19.000 -0.139 0.000 0.784 299 A HN 0.565 nan 8.150 nan 0.000 0.472 300 D N -1.327 118.884 120.400 -0.316 0.000 2.340 300 D HA 0.070 4.709 4.640 -0.000 0.000 0.220 300 D C 0.356 176.212 176.300 -0.740 0.000 1.039 300 D CA 0.526 54.204 54.000 -0.537 0.000 0.866 300 D CB -0.066 40.316 40.800 -0.697 0.000 0.913 300 D HN 0.579 nan 8.370 nan 0.000 0.523 301 F N 0.359 120.125 119.950 -0.307 0.000 2.678 301 F HA 0.283 4.810 4.527 -0.000 0.000 0.305 301 F C 1.154 176.845 175.800 -0.181 0.000 1.090 301 F CA -0.464 57.402 58.000 -0.224 0.000 1.272 301 F CB 0.358 39.232 39.000 -0.211 0.000 1.060 301 F HN -0.240 nan 8.300 nan 0.000 0.576 302 I N 2.187 122.698 120.570 -0.097 0.000 2.668 302 I HA -0.133 4.037 4.170 -0.000 0.000 0.285 302 I C 0.313 176.252 176.117 -0.297 0.000 1.168 302 I CA 0.445 61.633 61.300 -0.186 0.000 1.424 302 I CB 0.057 37.907 38.000 -0.250 0.000 1.377 302 I HN 0.325 nan 8.210 nan 0.000 0.560 303 N N 2.967 121.394 118.700 -0.454 0.000 2.782 303 N HA -0.196 4.543 4.740 -0.000 0.000 0.251 303 N C -0.258 174.953 175.510 -0.498 0.000 1.101 303 N CA 0.858 53.309 53.050 -0.998 0.000 0.764 303 N CB -1.192 36.759 38.487 -0.894 0.000 1.122 303 N HN 0.653 nan 8.380 nan 0.000 0.561 304 D N 1.270 121.586 120.400 -0.139 0.000 2.313 304 D HA 0.128 4.768 4.640 -0.000 0.000 0.239 304 D C 0.940 177.363 176.300 0.205 0.000 1.142 304 D CA -0.356 53.665 54.000 0.035 0.000 0.847 304 D CB 0.128 40.977 40.800 0.082 0.000 1.082 304 D HN 0.353 nan 8.370 nan 0.000 0.480 305 N N 3.133 121.948 118.700 0.191 0.000 2.362 305 N HA -0.013 4.727 4.740 -0.000 0.000 0.211 305 N C -0.071 175.475 175.510 0.061 0.000 1.170 305 N CA -0.471 52.639 53.050 0.100 0.000 0.828 305 N CB 0.365 38.681 38.487 -0.285 0.000 1.034 305 N HN 0.009 nan 8.380 nan 0.000 0.475 306 R N 0.481 121.047 120.500 0.111 0.000 2.390 306 R HA 0.210 4.550 4.340 -0.000 0.000 0.291 306 R C 1.086 177.468 176.300 0.136 0.000 1.070 306 R CA -0.121 56.043 56.100 0.107 0.000 1.014 306 R CB 0.989 31.363 30.300 0.124 0.000 1.007 306 R HN 0.012 nan 8.270 nan 0.000 0.466 307 S N 0.111 115.868 115.700 0.094 0.000 2.383 307 S HA -0.096 4.373 4.470 -0.000 0.000 0.229 307 S C 0.508 175.165 174.600 0.095 0.000 1.030 307 S CA 1.422 59.671 58.200 0.081 0.000 1.002 307 S CB -0.014 63.201 63.200 0.025 0.000 0.829 307 S HN 0.575 nan 8.310 nan 0.000 0.467 308 S N 0.166 115.936 115.700 0.117 0.000 2.649 308 S HA 0.469 4.939 4.470 -0.000 0.000 0.274 308 S C -1.205 173.515 174.600 0.200 0.000 1.176 308 S CA -0.716 57.569 58.200 0.142 0.000 0.988 308 S CB 1.625 64.871 63.200 0.077 0.000 1.071 308 S HN 0.217 nan 8.310 nan 0.000 0.478 309 V N 6.474 126.550 119.914 0.269 0.000 2.376 309 V HA 0.646 4.766 4.120 -0.000 0.000 0.287 309 V C -1.062 175.258 176.094 0.378 0.000 1.015 309 V CA -0.646 61.851 62.300 0.328 0.000 0.834 309 V CB 0.930 32.977 31.823 0.372 0.000 1.001 309 V HN 0.909 nan 8.190 nan 0.000 0.428 310 Y N 4.972 125.418 120.300 0.244 0.000 2.402 310 Y HA 0.466 5.016 4.550 -0.000 0.000 0.333 310 Y C 0.250 176.314 175.900 0.274 0.000 1.076 310 Y CA -0.101 58.123 58.100 0.208 0.000 1.299 310 Y CB 1.068 39.614 38.460 0.144 0.000 1.197 310 Y HN 0.848 nan 8.280 nan 0.000 0.517 311 D N 4.298 124.487 120.400 -0.353 0.000 2.380 311 D HA 0.074 4.713 4.640 -0.000 0.000 0.230 311 D C 0.734 176.630 176.300 -0.674 0.000 1.154 311 D CA 0.243 54.104 54.000 -0.232 0.000 0.859 311 D CB 1.561 42.393 40.800 0.053 0.000 1.045 311 D HN 0.754 nan 8.370 nan 0.000 0.495 312 S N 3.917 119.326 115.700 -0.484 0.000 2.348 312 S HA -0.134 4.336 4.470 -0.000 0.000 0.221 312 S C 1.682 176.197 174.600 -0.142 0.000 1.033 312 S CA 1.139 59.129 58.200 -0.350 0.000 1.010 312 S CB 0.134 63.317 63.200 -0.028 0.000 0.891 312 S HN 0.468 nan 8.310 nan 0.000 0.442 313 K N 0.771 121.140 120.400 -0.051 0.000 1.985 313 K HA -0.039 4.281 4.320 -0.000 0.000 0.210 313 K C 2.421 179.015 176.600 -0.009 0.000 1.047 313 K CA 1.263 57.547 56.287 -0.006 0.000 0.932 313 K CB -0.565 31.950 32.500 0.025 0.000 0.716 313 K HN 0.418 nan 8.250 nan 0.000 0.439 314 A N 0.984 123.802 122.820 -0.004 0.000 2.032 314 A HA -0.192 4.128 4.320 -0.000 0.000 0.221 314 A C 2.161 179.737 177.584 -0.013 0.000 1.165 314 A CA 2.210 54.249 52.037 0.003 0.000 0.645 314 A CB -0.878 18.135 19.000 0.022 0.000 0.807 314 A HN 0.345 nan 8.150 nan 0.000 0.453 315 T N 0.111 114.636 114.554 -0.048 0.000 2.770 315 T HA 0.004 4.353 4.350 -0.000 0.000 0.258 315 T C 1.824 176.552 174.700 0.047 0.000 1.039 315 T CA 1.330 63.439 62.100 0.014 0.000 1.143 315 T CB -0.343 68.560 68.868 0.059 0.000 0.866 315 T HN 0.374 nan 8.240 nan 0.000 0.428 316 L N 0.881 122.125 121.223 0.035 0.000 2.083 316 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 316 L C 2.814 179.709 176.870 0.041 0.000 1.083 316 L CA 1.338 56.206 54.840 0.046 0.000 0.752 316 L CB -0.591 41.490 42.059 0.037 0.000 0.899 316 L HN 0.307 nan 8.230 nan 0.000 0.433 317 Q N -0.402 119.416 119.800 0.030 0.000 2.230 317 Q HA -0.050 4.290 4.340 -0.000 0.000 0.202 317 Q C 0.691 176.708 176.000 0.030 0.000 0.963 317 Q CA 0.730 56.550 55.803 0.027 0.000 0.866 317 Q CB 0.108 28.860 28.738 0.023 0.000 0.931 317 Q HN 0.457 nan 8.270 nan 0.000 0.452 318 N N 0.677 119.397 118.700 0.034 0.000 2.401 318 N HA 0.142 4.882 4.740 -0.000 0.000 0.264 318 N C -0.864 174.675 175.510 0.047 0.000 1.238 318 N CA 0.037 53.107 53.050 0.034 0.000 0.889 318 N CB 0.512 39.014 38.487 0.025 0.000 1.196 318 N HN 0.142 nan 8.380 nan 0.000 0.511 319 N N 0.453 119.188 118.700 0.060 0.000 2.432 319 N HA 0.408 5.147 4.740 -0.000 0.000 0.292 319 N C -0.428 175.119 175.510 0.062 0.000 1.193 319 N CA -0.476 52.623 53.050 0.082 0.000 0.878 319 N CB 2.139 40.702 38.487 0.128 0.000 1.252 319 N HN 0.015 nan 8.380 nan 0.000 0.520 320 L N 3.040 124.291 121.223 0.046 0.000 2.410 320 L HA 0.169 4.509 4.340 -0.000 0.000 0.273 320 L C -0.725 176.166 176.870 0.034 0.000 1.152 320 L CA -1.111 53.738 54.840 0.015 0.000 0.855 320 L CB 0.794 42.834 42.059 -0.032 0.000 1.129 320 L HN 0.488 nan 8.230 nan 0.000 0.463 321 P HA -0.098 nan 4.420 nan 0.000 0.217 321 P C 0.689 178.017 177.300 0.047 0.000 1.150 321 P CA 1.042 64.164 63.100 0.036 0.000 0.832 321 P CB 0.314 32.027 31.700 0.021 0.000 0.787 322 G N 0.002 108.825 108.800 0.038 0.000 4.959 322 G HA2 0.211 4.171 3.960 -0.000 0.000 0.297 322 G HA3 0.211 4.171 3.960 -0.000 0.000 0.297 322 G C -0.604 174.326 174.900 0.050 0.000 1.351 322 G CA -0.038 45.091 45.100 0.049 0.000 1.016 322 G HN 0.065 nan 8.290 nan 0.000 0.592 323 E N 0.391 120.631 120.200 0.067 0.000 2.277 323 E HA 0.468 4.818 4.350 -0.000 0.000 0.274 323 E C 0.976 177.649 176.600 0.123 0.000 1.022 323 E CA -0.377 56.030 56.400 0.013 0.000 0.853 323 E CB 1.103 30.734 29.700 -0.116 0.000 1.086 323 E HN 0.123 nan 8.360 nan 0.000 0.397 324 K N 2.722 123.152 120.400 0.050 0.000 2.380 324 K HA 0.234 4.553 4.320 -0.000 0.000 0.198 324 K C 0.933 177.624 176.600 0.151 0.000 1.070 324 K CA -0.102 56.297 56.287 0.185 0.000 1.040 324 K CB 0.749 33.322 32.500 0.122 0.000 0.903 324 K HN 0.254 nan 8.250 nan 0.000 0.549 325 R N -0.693 119.676 120.500 -0.217 0.000 2.428 325 R HA 0.191 4.531 4.340 -0.000 0.000 0.193 325 R C -0.061 175.819 176.300 -0.700 0.000 0.852 325 R CA 0.114 56.077 56.100 -0.229 0.000 1.055 325 R CB 0.094 30.371 30.300 -0.038 0.000 1.343 325 R HN -0.047 nan 8.270 nan 0.000 0.655 326 F N 1.970 121.319 119.950 -1.002 0.000 2.350 326 F HA 0.390 4.917 4.527 -0.000 0.000 0.365 326 F C -0.651 174.464 175.800 -1.142 0.000 1.122 326 F CA -0.523 56.954 58.000 -0.871 0.000 1.139 326 F CB 0.288 39.014 39.000 -0.455 0.000 1.220 326 F HN -0.223 nan 8.300 nan 0.000 0.499 327 F N 3.319 122.903 119.950 -0.610 0.000 2.611 327 F HA 0.536 5.063 4.527 -0.000 0.000 0.324 327 F C -0.488 175.033 175.800 -0.465 0.000 1.061 327 F CA -1.309 56.359 58.000 -0.552 0.000 0.954 327 F CB 1.710 40.236 39.000 -0.791 0.000 1.301 327 F HN 0.080 nan 8.300 nan 0.000 0.482 328 K N 1.406 121.825 120.400 0.032 0.000 2.545 328 K HA 0.683 5.003 4.320 -0.000 0.000 0.252 328 K C -2.110 174.587 176.600 0.162 0.000 0.948 328 K CA -0.461 55.873 56.287 0.079 0.000 0.827 328 K CB 1.770 34.309 32.500 0.065 0.000 1.128 328 K HN 0.527 nan 8.250 nan 0.000 0.429 329 V N 4.430 124.478 119.914 0.224 0.000 2.398 329 V HA 0.357 4.477 4.120 -0.000 0.000 0.286 329 V C -0.242 175.942 176.094 0.150 0.000 1.026 329 V CA -0.899 61.553 62.300 0.253 0.000 0.868 329 V CB 1.504 33.482 31.823 0.258 0.000 0.982 329 V HN 0.487 nan 8.190 nan 0.000 0.443 330 V N 3.832 123.806 119.914 0.100 0.000 2.483 330 V HA 0.708 4.827 4.120 -0.000 0.000 0.295 330 V C 0.101 176.172 176.094 -0.040 0.000 1.035 330 V CA -0.077 62.195 62.300 -0.048 0.000 0.896 330 V CB 1.836 33.584 31.823 -0.124 0.000 0.986 330 V HN 0.906 nan 8.190 nan 0.000 0.447 331 S N 3.358 118.988 115.700 -0.117 0.000 2.546 331 S HA 0.646 5.116 4.470 -0.000 0.000 0.272 331 S C -1.478 173.033 174.600 -0.149 0.000 1.140 331 S CA -0.618 57.571 58.200 -0.018 0.000 0.920 331 S CB 0.859 64.143 63.200 0.140 0.000 1.083 331 S HN 0.532 nan 8.310 nan 0.000 0.476 332 W N 3.106 124.341 121.300 -0.110 0.000 2.260 332 W HA 0.724 5.383 4.660 -0.000 0.000 0.366 332 W C -0.506 176.029 176.519 0.027 0.000 1.315 332 W CA -0.130 57.028 57.345 -0.312 0.000 1.458 332 W CB 0.571 29.311 29.460 -1.200 0.000 1.255 332 W HN 0.699 nan 8.180 nan 0.000 0.671 333 Y N -1.598 118.742 120.300 0.066 0.000 2.522 333 Y HA 0.223 4.772 4.550 -0.000 0.000 0.326 333 Y C -1.397 174.569 175.900 0.110 0.000 1.198 333 Y CA -1.905 56.255 58.100 0.099 0.000 1.112 333 Y CB 0.386 38.893 38.460 0.078 0.000 1.342 333 Y HN 0.307 nan 8.280 nan 0.000 0.460 334 D N 3.253 123.824 120.400 0.285 0.000 2.441 334 D HA 0.117 4.756 4.640 -0.000 0.000 0.221 334 D C 0.600 177.088 176.300 0.312 0.000 1.156 334 D CA -0.074 54.065 54.000 0.231 0.000 0.896 334 D CB 0.414 41.386 40.800 0.287 0.000 1.028 334 D HN 0.814 nan 8.370 nan 0.000 0.509 335 N N 2.900 121.735 118.700 0.225 0.000 2.348 335 N HA -0.191 4.549 4.740 -0.000 0.000 0.185 335 N C 0.783 176.462 175.510 0.283 0.000 1.019 335 N CA 0.831 54.064 53.050 0.306 0.000 0.880 335 N CB 0.211 38.782 38.487 0.140 0.000 0.965 335 N HN 0.540 nan 8.380 nan 0.000 0.437 336 E N 0.179 120.556 120.200 0.295 0.000 2.030 336 E HA -0.050 4.300 4.350 -0.000 0.000 0.189 336 E C 1.684 178.489 176.600 0.341 0.000 0.974 336 E CA 0.321 56.907 56.400 0.311 0.000 0.807 336 E CB -0.235 29.697 29.700 0.387 0.000 0.771 336 E HN 0.390 nan 8.360 nan 0.000 0.451 337 W N 1.432 122.811 121.300 0.132 0.000 2.379 337 W HA -0.103 4.557 4.660 -0.000 0.000 0.307 337 W C 2.306 178.900 176.519 0.125 0.000 1.200 337 W CA 1.658 59.046 57.345 0.071 0.000 1.297 337 W CB -0.018 29.458 29.460 0.027 0.000 1.140 337 W HN 0.072 nan 8.180 nan 0.000 0.507 338 A N -0.462 122.567 122.820 0.347 0.000 1.877 338 A HA -0.280 4.040 4.320 -0.000 0.000 0.216 338 A C 1.767 179.446 177.584 0.159 0.000 1.186 338 A CA 1.709 53.872 52.037 0.210 0.000 0.620 338 A CB -1.745 17.404 19.000 0.248 0.000 0.822 338 A HN 0.440 nan 8.150 nan 0.000 0.443 339 Y N 1.510 121.882 120.300 0.120 0.000 2.040 339 Y HA -0.293 4.257 4.550 -0.000 0.000 0.275 339 Y C 2.870 178.792 175.900 0.037 0.000 1.171 339 Y CA 2.179 60.324 58.100 0.076 0.000 1.123 339 Y CB -0.513 38.006 38.460 0.098 0.000 0.963 339 Y HN 0.323 nan 8.280 nan 0.000 0.493 340 S N -0.682 115.106 115.700 0.148 0.000 2.387 340 S HA -0.260 4.210 4.470 -0.000 0.000 0.230 340 S C 1.812 176.313 174.600 -0.165 0.000 1.035 340 S CA 1.528 59.723 58.200 -0.008 0.000 1.014 340 S CB -0.626 62.554 63.200 -0.033 0.000 0.836 340 S HN 0.620 nan 8.310 nan 0.000 0.466 341 H N 0.783 119.698 119.070 -0.258 0.000 2.357 341 H HA 0.053 4.609 4.556 -0.000 0.000 0.301 341 H C 2.351 177.547 175.328 -0.221 0.000 1.082 341 H CA 1.052 56.950 56.048 -0.251 0.000 1.342 341 H CB 0.058 29.686 29.762 -0.224 0.000 1.389 341 H HN 0.166 nan 8.280 nan 0.000 0.511 342 R N 0.688 121.109 120.500 -0.131 0.000 2.105 342 R HA -0.100 4.240 4.340 -0.000 0.000 0.239 342 R C 2.455 178.587 176.300 -0.281 0.000 1.135 342 R CA 0.519 56.486 56.100 -0.222 0.000 0.967 342 R CB -1.052 29.064 30.300 -0.306 0.000 0.861 342 R HN 0.191 nan 8.270 nan 0.000 0.442 343 V N 0.659 120.369 119.914 -0.339 0.000 2.233 343 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 343 V C 2.573 178.542 176.094 -0.208 0.000 1.050 343 V CA 1.839 63.982 62.300 -0.262 0.000 1.010 343 V CB -0.560 31.149 31.823 -0.190 0.000 0.637 343 V HN 0.032 nan 8.190 nan 0.000 0.444 344 V N 0.327 120.106 119.914 -0.225 0.000 2.469 344 V HA -0.254 3.866 4.120 -0.000 0.000 0.251 344 V C 1.994 177.971 176.094 -0.196 0.000 1.064 344 V CA 2.117 64.281 62.300 -0.228 0.000 1.066 344 V CB -0.749 30.895 31.823 -0.297 0.000 0.667 344 V HN 0.578 nan 8.190 nan 0.000 0.461 345 D N -0.749 119.547 120.400 -0.174 0.000 2.347 345 D HA -0.005 4.635 4.640 -0.000 0.000 0.213 345 D C 1.704 177.933 176.300 -0.118 0.000 0.985 345 D CA 0.391 54.313 54.000 -0.128 0.000 0.879 345 D CB 0.291 41.028 40.800 -0.105 0.000 0.919 345 D HN 0.362 nan 8.370 nan 0.000 0.526 346 L N -0.064 121.067 121.223 -0.154 0.000 2.168 346 L HA 0.025 4.365 4.340 -0.000 0.000 0.203 346 L C 2.075 178.854 176.870 -0.152 0.000 1.078 346 L CA 0.917 55.670 54.840 -0.145 0.000 0.780 346 L CB -0.405 41.547 42.059 -0.179 0.000 0.939 346 L HN -0.189 nan 8.230 nan 0.000 0.451 347 V N 0.291 120.089 119.914 -0.194 0.000 2.252 347 V HA -0.368 3.752 4.120 -0.000 0.000 0.249 347 V C 2.792 178.699 176.094 -0.310 0.000 1.056 347 V CA 2.328 64.459 62.300 -0.281 0.000 1.022 347 V CB -0.531 31.129 31.823 -0.272 0.000 0.641 347 V HN 0.448 nan 8.190 nan 0.000 0.445 348 R N -1.661 118.710 120.500 -0.215 0.000 2.083 348 R HA -0.208 4.132 4.340 -0.000 0.000 0.237 348 R C 2.298 178.533 176.300 -0.109 0.000 1.137 348 R CA 2.263 58.258 56.100 -0.175 0.000 0.951 348 R CB -0.578 29.647 30.300 -0.124 0.000 0.851 348 R HN 0.657 nan 8.270 nan 0.000 0.434 349 Y N 1.194 121.387 120.300 -0.179 0.000 2.089 349 Y HA -0.268 4.282 4.550 -0.000 0.000 0.282 349 Y C 2.239 178.058 175.900 -0.136 0.000 1.139 349 Y CA 1.881 59.902 58.100 -0.133 0.000 1.123 349 Y CB -0.229 38.157 38.460 -0.123 0.000 0.980 349 Y HN -0.050 nan 8.280 nan 0.000 0.493 350 M N -0.021 119.479 119.600 -0.168 0.000 2.089 350 M HA -0.328 4.152 4.480 -0.000 0.000 0.257 350 M C 2.474 178.710 176.300 -0.106 0.000 1.071 350 M CA 1.929 57.027 55.300 -0.335 0.000 1.096 350 M CB -0.926 31.369 32.600 -0.509 0.000 1.330 350 M HN 0.491 nan 8.290 nan 0.000 0.403 351 A N 0.575 123.257 122.820 -0.229 0.000 1.859 351 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 351 A C 2.395 179.928 177.584 -0.086 0.000 1.198 351 A CA 2.488 54.391 52.037 -0.223 0.000 0.629 351 A CB -1.174 17.537 19.000 -0.481 0.000 0.830 351 A HN 0.555 nan 8.150 nan 0.000 0.446 352 A N -1.063 121.671 122.820 -0.142 0.000 1.972 352 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 352 A C 2.073 179.594 177.584 -0.105 0.000 1.169 352 A CA 2.204 54.172 52.037 -0.115 0.000 0.635 352 A CB -0.370 18.548 19.000 -0.137 0.000 0.810 352 A HN 0.489 nan 8.150 nan 0.000 0.446 353 K N -0.038 120.281 120.400 -0.135 0.000 2.097 353 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 353 K C 1.284 177.877 176.600 -0.012 0.000 1.050 353 K CA 1.511 57.745 56.287 -0.088 0.000 0.938 353 K CB -0.083 32.387 32.500 -0.049 0.000 0.718 353 K HN 0.425 nan 8.250 nan 0.000 0.442 354 D N -0.184 120.250 120.400 0.056 0.000 2.144 354 D HA -0.092 4.548 4.640 -0.000 0.000 0.200 354 D C 1.625 177.943 176.300 0.031 0.000 0.978 354 D CA 1.286 55.324 54.000 0.063 0.000 0.833 354 D CB -0.166 40.725 40.800 0.152 0.000 0.961 354 D HN 0.248 nan 8.370 nan 0.000 0.470 355 A N 0.719 123.553 122.820 0.023 0.000 2.014 355 A HA 0.135 4.455 4.320 -0.000 0.000 0.218 355 A C 2.220 179.798 177.584 -0.010 0.000 1.163 355 A CA 1.541 53.583 52.037 0.008 0.000 0.652 355 A CB -0.331 18.668 19.000 -0.001 0.000 0.808 355 A HN 0.214 nan 8.150 nan 0.000 0.449 356 A N 0.057 122.862 122.820 -0.024 0.000 1.897 356 A HA 0.039 4.359 4.320 -0.000 0.000 0.215 356 A C 2.420 179.989 177.584 -0.025 0.000 1.181 356 A CA 2.122 54.141 52.037 -0.029 0.000 0.620 356 A CB -0.531 18.443 19.000 -0.044 0.000 0.821 356 A HN 0.773 nan 8.150 nan 0.000 0.443 357 S N -2.940 112.743 115.700 -0.028 0.000 2.559 357 S HA 0.510 4.979 4.470 -0.000 0.000 0.212 357 S C 0.568 175.156 174.600 -0.020 0.000 0.994 357 S CA 0.756 58.938 58.200 -0.029 0.000 0.903 357 S CB 0.040 63.212 63.200 -0.047 0.000 0.861 357 S HN 0.917 nan 8.310 nan 0.000 0.601 358 S N 0.000 115.689 115.700 -0.018 0.000 2.498 358 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 358 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 358 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 358 S HN 0.000 nan 8.310 nan 0.000 0.517